ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-(2-isopropyl-6-methylphenyl)urea | C17H19ClN2O

1-(4-Chlorophenyl)-3-(2-isopropyl-6-methylphenyl)urea

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID636789

More details:

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

1-(4-Chlorophenyl)-3-(2-isopropyl-6-methylphenyl)urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-(2-isopropyl-6-méthylphényl)urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-(2-isopropyl-6-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[2-methyl-6-(1-methylethyl)phenyl]- [ACD/Index Name]
[(4-chlorophenyl)amino]-N-[6-methyl-2-(methylethyl)phenyl]carboxamide
1-(4-CHLOROPHENYL)-3-(2-METHYL-6-PROPAN-2-YLPHENYL)UREA
1-(4-chlorophenyl)-3-[2-methyl-6-(propan-2-yl)phenyl]urea
N-(4-chlorophenyl)-N'-(2-isopropyl-6-methylphenyl)urea

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

BIM-0030548.P001 [DBID]
CBMicro_030484 [DBID]
ZINC00140418 [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: 339.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.1±27.9 °C
Index of Refraction: 1.636
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3494.46
ACD/KOC (pH 5.5): 11965.88
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3494.31
ACD/KOC (pH 7.4): 11965.40
Polar Surface Area: 41 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 248.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  0.1891
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071001 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 :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5303
   Biowin2 (Non-Linear Model)     :   0.1041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1737  (months      )
   Biowin4 (Primary Survey Model) :   3.1085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8465
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7929 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.679E+004
      Log Koc:  4.225 

 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 = 3.624 (BCF = 4211)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.756E+006  hours   (2.398E+005 days)
    Half-Life from Model Lake : 6.279E+007  hours   (2.616E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00105         3.3          1000       
   Water     3.6             1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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