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

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

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID20705485

More details:






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

1-(3-Chlorophenyl)-3-[4-(1-pyrrolidinylcarbonyl)phenyl]urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-[4-(1-pyrrolidinylcarbonyl)phényl]urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-[4-(1-pyrrolidinylcarbonyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-[4-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
1-(3-chlorophenyl)-3-[4-(pyrrolidin-1-ylcarbonyl)phenyl]urea
1-(3-chlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
1-(3-Chloro-phenyl)-3-[4-(pyrrolidine-1-carbonyl)-phenyl]-urea
3-(3-CHLOROPHENYL)-1-[4-(PYRROLIDINE-1-CARBONYL)PHENYL]UREA
904464-32-0 [RN]
AGN-PC-01LIZ4
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 448.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.8±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: 2.98
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.63
    ACD/KOC (pH 5.5): 1497.60
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.63
    ACD/KOC (pH 7.4): 1497.55
    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 =  91.7325 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.399 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       2.8          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
    
    
    
    
                        

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