ChemSpider 2D Image | 6-Chloro-N-(4-chlorophenyl)-N'-isopropyl-1,3,5-triazine-2,4-diamine | C12H13Cl2N5

6-Chloro-N-(4-chlorophenyl)-N'-isopropyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC12H13Cl2N5
  • Average mass298.171 Da
  • Monoisotopic mass297.054810 Da
  • ChemSpider ID32150

More details:

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2-(4-chlorophenyl)-N4-(1-methylethyl)- [ACD/Index Name]
6-Chlor-N-(4-chlorphenyl)-N'-isopropyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N-(4-chlorophenyl)-N'-isopropyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N-(4-chlorophényl)-N'-isopropyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
1,3,5-TRIAZINE-2,4-DIAMINE,6-CHLORO-N2-(4-CHLOROPHENYL)-N4-(1-METHYLETHYL)-
2-CHLORO-4-(P-CHLOROANILINO)-6-ISOPROPYLAMINO-*-
30355-05-6 [RN]
6-chloro-4-N-(4-chlorophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 468.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.2±29.3 °C
Index of Refraction: 1.663
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.84
ACD/KOC (pH 5.5): 2182.38
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.20
ACD/KOC (pH 7.4): 2191.56
Polar Surface Area: 63 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 211.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 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):  1.374
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -7.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2172
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3781
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3091
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2839 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5873
      Log Koc:  3.769 

 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 = 2.552 (BCF = 356.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+006  hours   (6.719E+004 days)
    Half-Life from Model Lake : 1.759E+007  hours   (7.329E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00104         4.19         1000       
   Water     3.47            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  7.39            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

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