ChemSpider 2D Image | 6-Chloro-N,N'-bis(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine | C17H16ClN5O2

6-Chloro-N,N'-bis(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC17H16ClN5O2
  • Average mass357.794 Da
  • Monoisotopic mass357.099243 Da
  • ChemSpider ID2868451

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-bis(2-methoxyphenyl)- [ACD/Index Name]
62752-06-1 [RN]
6-Chlor-N,N'-bis(2-methoxyphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N,N'-bis(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N,N'-bis(2-méthoxyphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-Chloro-N2,N4-bis(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
{4-chloro-6-[(2-methoxyphenyl)amino](1,3,5-triazin-2-yl)}(2-methoxyphenyl)amin e
{4-chloro-6-[(2-methoxyphenyl)amino](1,3,5-triazin-2-yl)}(2-methoxyphenyl)amine
1,3,5-triazine-2,4-diamine, 6-chloro-N,N'-bis(2-methoxyphenyl)
1,3,5-triazine-2,4-diamine, 6-chloro-N,N'-bis(2-methoxyphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02497804 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 565.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 674.07
ACD/KOC (pH 5.5): 3681.76
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 675.87
ACD/KOC (pH 7.4): 3691.61
Polar Surface Area: 81 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 261.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.51E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9419
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028362 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.498E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2006
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0877
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7666
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13E-005 Pa (8.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.949E+004
      Log Koc:  4.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.380 (BCF = 239.8)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+009  hours   (1.093E+008 days)
    Half-Life from Model Lake : 2.863E+010  hours   (1.193E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02e-005       1.27         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.58            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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