1,3,5-Triazine-2,4-diamine, N2-[(1R,2S)-2,3-dihydro-2,6-dimethyl-1H-inden-1-yl]-6-(1-fluoroethyl)-

Phototransformation in air

Link to relevant study record(s)

Reference

Endpoint:

phototransformation in air

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable calculation.

Principles of method if other than guideline:

SRC AOPWIN (v 1.91)

GLP compliance:

no

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 E+06 (12h day); 0.5 E+06 (24h day)
- Degradation rate constant: OH rate constant: 32.3049 E-12
- Computer programme: SRC AOPWIN (v 1.91)
- Other: calculated for 12 h- and 24h-day

DT50:

0.497 d

Test condition:

24 hours day

DT50:

0.331 d

Test condition:

12 hours day

SMILES : n1c(NC2C(C)Cc3c2cc(C)cc3)nc(N)nc1C(F)(C)

CHEM : AE 1170437

MOL FOR: C16 H20 F1 N5

MOL WT : 301.37

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction = 17.3305 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec

**Addition to Aromatic Rings = 14.9743 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

OVERALL OH Rate Constant = 32.3049 E-12 cm3/molecule-sec

HALF-LIFE =      0.331 Days (12 -hr day; 1.5E6 OH/cm3) = 3.973 Hrs

HALF-LIFE = 0.497 Days (24-hr day; 0.5E6 OH/cm3) = 11.919 Hrs

........................ ** Designates Estimation(s) Using ASSUMED Value(s)

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

****** NO OZONE REACTION ESTIMATION ******

(ONLY Olefins and Acetylenes are Estimated)

Experimental Database: NO Structure Matches

Description of key information

The photochemical half-life for the degradation of the substance in air was estimated to be 0.33 - 0.49 days.

Additional information

Following the Atkinson approach, the photochemical half-life of the substance in air was estimated, with SMILES notation, by calculation with the computer programme Atmospheric Oxidation Program (AOPWIN, version 1.91).

A half-life time (t_1/2) of 0.33 d (12 hours day; OH concentration 0.5 x 10⁺⁶) to 0.497 d (24 hours day; OH concentration 1.5 x 10⁺⁶) was estimated, depending on the model input parameters.

Thus, the substance is expected to be highly susceptible for reactions with OH radicals in air and can neither be transported in gaseous phase over large distances and nor accumulate in the atmosphere.