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ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-(4,6-dimethoxy-2-pyrimidinyl)urea | C13H13ClN4O3

1-(3-Chlorophenyl)-3-(4,6-dimethoxy-2-pyrimidinyl)urea

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID651107

More details:

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

1-(3-Chlorophenyl)-3-(4,6-dimethoxy-2-pyrimidinyl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(4,6-diméthoxy-2-pyrimidinyl)urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-(4,6-dimethoxy-2-pyrimidinyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-(4,6-dimethoxy-2-pyrimidinyl)- [ACD/Index Name]
N-(3-chlorophenyl)-N'-(4,6-dimethoxy-2-pyrimidinyl)urea
N-(4,6-dimethoxypyrimidin-2-yl)[(3-chlorophenyl)amino]carboxamide

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

CBDivE_003925 [DBID]
ZINC00186108 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.14
ACD/KOC (pH 5.5): 379.31
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.81
ACD/KOC (pH 7.4): 374.90
Polar Surface Area: 85 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 216.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  11.46
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6820
   Biowin2 (Non-Linear Model)     :   0.7514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2322
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1535
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  0.404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.97 

 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): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.6
      Log Koc:  2.044 

 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 = 1.986 (BCF = 96.81)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.236E+007  hours   (9.318E+005 days)
    Half-Life from Model Lake :  2.44E+008  hours   (1.017E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000894        1.27         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.784           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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