ChemSpider 2D Image | 3-(4-Chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methoxyphenyl)urea | C18H18ClN3O2

3-(4-Chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methoxyphenyl)urea

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID810006

More details:

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

3-(4-Chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methoxyphenyl)urea [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N'-(4-chlorophenyl)-N-(3,4-dihydro-2H-pyrrol-5-yl)-N-(4-methoxyphenyl)- [ACD/Index Name]
[(4-chlorophenyl)amino]-N-(4-methoxyphenyl)-N-(1-pyrrolin-2-yl)carboxamide
307325-37-7 [RN]

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

MLS000057034 [DBID]
SMR000060387 [DBID]
ZINC00520012 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 5.84
    ACD/KOC (pH 5.5): 65.03
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.18
    ACD/KOC (pH 7.4): 548.04
    Polar Surface Area: 54 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 269.2±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.08E-008 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):  0.1594
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -9.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5334
   Biowin2 (Non-Linear Model)     :   0.1624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1747  (months      )
   Biowin4 (Primary Survey Model) :   3.2635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0160
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5912
 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):  5.44E-006 Pa (4.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.551 
       Octanol/air (Koa) model:  309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0776 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.299E+004
      Log Koc:  4.362 

 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 = 3.472 (BCF = 2964)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.125E+008  hours   (8.852E+006 days)
    Half-Life from Model Lake : 2.318E+009  hours   (9.657E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.000519        9.48         1000       
   Water     4.39            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

    Click to predict properties on the Chemicalize site


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