ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-(4-{[4-methyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino}phenyl)urea | C22H23ClN6O

1-(4-Chlorophenyl)-3-(4-{[4-methyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino}phenyl)urea

  • Molecular FormulaC22H23ClN6O
  • Average mass422.911 Da
  • Monoisotopic mass422.162201 Da
  • ChemSpider ID21080096

More details:

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

1-(4-Chlorophenyl)-3-(4-{[4-methyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino}phenyl)urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-(4-{[4-méthyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino}phényl)urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-(4-{[4-methyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino}phenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[4-[[4-methyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
1-(4-chlorophenyl)-3-(4-((4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl)amino)phenyl)urea
N-(4-chlorophenyl)-N'-(4-{[4-methyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]amino}phenyl)urea

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 13.43
ACD/KOC (pH 5.5): 61.29
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 476.55
ACD/KOC (pH 7.4): 2174.21
Polar Surface Area: 82 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 305.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  0.19
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017893 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 :   4.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.958E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -13.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0206
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6073  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5881
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6296
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  8.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6203 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.79E+005
      Log Koc:  5.446 

 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 = 2.965 (BCF = 922.3)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+012  hours   (1.192E+011 days)
    Half-Life from Model Lake :  3.12E+013  hours   (1.3E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       8.8e-006        1.19         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

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