ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-[4-(1-pyrrolidinylcarbonyl)phenyl]urea | C18H18ClN3O2

1-(4-Chlorophenyl)-3-[4-(1-pyrrolidinylcarbonyl)phenyl]urea

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID20705426

More details:

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

1-(4-Chlorophenyl)-3-[4-(1-pyrrolidinylcarbonyl)phenyl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[4-(1-pyrrolidinylcarbonyl)phényl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[4-(1-pyrrolidinylcarbonyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[4-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
1-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylcarbonyl)phenyl]urea
1-(4-chlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
1-(4-Chloro-phenyl)-3-[4-(pyrrolidine-1-carbonyl)-phenyl]-urea
897516-34-6 [RN]
AGN-PC-01LIZ1
AKOS000504347
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±24.6 °C
    Index of Refraction: 1.691
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 109.19
    ACD/KOC (pH 5.5): 1001.24
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 109.18
    ACD/KOC (pH 7.4): 1001.20
    Polar Surface Area: 61 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 68.5±3.0 dyne/cm
    Molar Volume: 249.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-011  (Modified Grain method)
    Subcooled liquid VP: 9.98E-009 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):  12.06
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28132 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 :   1.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6116
   Biowin2 (Non-Linear Model)     :   0.2319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1786  (months      )
   Biowin4 (Primary Survey Model) :   3.3918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3776
 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):  1.33E-006 Pa (9.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  7.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1792 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4480
      Log Koc:  3.651 

 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 = 1.778 (BCF = 59.96)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.548E+012  hours   (3.562E+011 days)
    Half-Life from Model Lake : 9.325E+013  hours   (3.886E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       8.18e-008       3.46         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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