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ChemSpider 2D Image | 1-(Diaminomethylene)-3-(2,6-dichlorophenyl)urea | C8H8Cl2N4O

1-(Diaminomethylene)-3-(2,6-dichlorophenyl)urea

  • Molecular FormulaC8H8Cl2N4O
  • Average mass247.081 Da
  • Monoisotopic mass246.007523 Da
  • ChemSpider ID2306932

More details:

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

1-(Diaminomethylen)-3-(2,6-dichlorphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(Diaminomethylene)-3-(2,6-dichlorophenyl)urea [ACD/IUPAC Name]
1-(Diaminométhylène)-3-(2,6-dichlorophényl)urée [French] [ACD/IUPAC Name]
Urea, N-(diaminomethylene)-N'-(2,6-dichlorophenyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 83.60
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 90.39
Polar Surface Area: 94 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 151.8±7.0 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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 6.84E-006 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):  1243
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9299e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -13.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2651
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.1606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  0.000912 Pa (6.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  7.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6365 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2097
      Log Koc:  3.322 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+012  hours   (5.12E+010 days)
    Half-Life from Model Lake :  1.34E+013  hours   (5.585E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.95e-009       5.63         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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