ChemSpider 2D Image | MFCD00033013 | C12H15ClN2O

MFCD00033013

  • Molecular FormulaC12H15ClN2O
  • Average mass238.713 Da
  • Monoisotopic mass238.087296 Da
  • ChemSpider ID656884

More details:

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

1-(3-Chlorophenyl)-3-cyclopentylurea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-cyclopentylurée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-cyclopentylharnstoff [German] [ACD/IUPAC Name]
MFCD00033013
N-(3-chlorophenyl)-N'-cyclopentylurea|1-(3-CHLOROPHENYL)-3-CYCLOPENTYLUREA
Urea, N-(3-chlorophenyl)-N'-cyclopentyl- [ACD/Index Name]
1-(3-Chloro-phenyl)-3-cyclopentyl-urea
N-(3-chlorophenyl)(cyclopentylamino)carboxamide
N-(3-chlorophenyl)-N'-cyclopentylurea

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

CBDivE_015295 [DBID]
ZINC00200925 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.2±25.7 °C
Index of Refraction: 1.581
Molar Refractivity: 64.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.88
ACD/KOC (pH 5.5): 2009.02
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.87
ACD/KOC (pH 7.4): 2008.99
Polar Surface Area: 41 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 194.1±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-006  (Modified Grain method)
    Subcooled liquid VP: 3.31E-005 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):  23.2
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.054 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 :   4.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -7.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4515
   Biowin2 (Non-Linear Model)     :   0.0834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1323
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3885
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  0.0532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3271 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.5
      Log Koc:  2.216 

 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 = 2.068 (BCF = 117.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+006  hours   (8.395E+004 days)
    Half-Life from Model Lake : 2.198E+007  hours   (9.158E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00336         6.06         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement