ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-cyclohexyl-1-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)urea | C18H24ClN3O2

1-(3-Chlorophenyl)-3-cyclohexyl-1-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)urea

  • Molecular FormulaC18H24ClN3O2
  • Average mass349.855 Da
  • Monoisotopic mass349.155701 Da
  • ChemSpider ID814258

More details:

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

1-(3-Chlorophenyl)-3-cyclohexyl-1-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-cyclohexyl-1-(4,4-diméthyl-4,5-dihydro-1,3-oxazol-2-yl)urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-cyclohexyl-1-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-cyclohexyl-N-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)- [ACD/Index Name]
1-(3-Chloro-phenyl)-3-cyclohexyl-1-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-urea
N-(3-chlorophenyl)-N'-cyclohexyl-N-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)urea
N-(4,4-dimethyl(1,3-oxazolin-2-yl))-N-(3-chlorophenyl)(cyclohexylamino)carboxamide

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

ChemDiv3_014819 [DBID]
ZINC00528272 [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: 1.610
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 179.78
ACD/KOC (pH 5.5): 980.04
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.97
ACD/KOC (pH 7.4): 3575.89
Polar Surface Area: 54 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 273.7±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  0.3794
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2146
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0073  (months      )
   Biowin4 (Primary Survey Model) :   3.0242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0904
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1219
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  70 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6529 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  629.3
      Log Koc:  2.799 

 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 = 3.099 (BCF = 1257)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+008  hours   (6.242E+006 days)
    Half-Life from Model Lake : 1.634E+009  hours   (6.81E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000359        7.63         1000       
   Water     6.43            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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