ChemSpider 2D Image | 1-Benzyl-3-(2,6-diisopropylphenyl)-1-(4-phenylcyclohexyl)urea | C32H40N2O

1-Benzyl-3-(2,6-diisopropylphenyl)-1-(4-phenylcyclohexyl)urea

  • Molecular FormulaC32H40N2O
  • Average mass468.673 Da
  • Monoisotopic mass468.314056 Da
  • ChemSpider ID2332230

More details:

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

1-Benzyl-3-(2,6-diisopropylphenyl)-1-(4-phenylcyclohexyl)harnstoff [German] [ACD/IUPAC Name]
1-Benzyl-3-(2,6-diisopropylphenyl)-1-(4-phenylcyclohexyl)urea [ACD/IUPAC Name]
1-Benzyl-3-(2,6-diisopropylphényl)-1-(4-phénylcyclohexyl)urée [French] [ACD/IUPAC Name]
Urea, N'-[2,6-bis(1-methylethyl)phenyl]-N-(4-phenylcyclohexyl)-N-(phenylmethyl)- [ACD/Index Name]
145410-26-0 [RN]
1-benzyl-3-(2,6-dipropan-2-ylphenyl)-1-(4-phenylcyclohexyl)urea
trans-N'-(2,6-Bis(1-methylethyl)phenyl)-N-(4-phenylcyclohexyl)-N-(phenylmethyl)urea
trans-N-(2,6-Diisopropylphenyl)-N'-benzyl-N'-(4-phenylcyclohexyl)urea
Urea, N'-(2,6-bis(1-methylethyl)phenyl)-N-(4-phenylcyclohexyl)-N-(phenylmethyl)-, trans-
Urea,N'-[2,6-bis(1-methylethyl)phenyl]-N-(4-phenylcyclohexyl)-N-(phenylmethyl)-,trans- (9CI)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 626.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.4±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.93
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 488409.53
ACD/KOC (pH 5.5): 410761.97
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 488460.47
ACD/KOC (pH 7.4): 410804.84
Polar Surface Area: 32 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 430.4±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) =  9.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.28E-011 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):  3.926e-006
       log Kow used: 9.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.705e-006 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 :   4.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.91  (KowWin est)
  Log Kaw used:  -8.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9446
   Biowin2 (Non-Linear Model)     :   0.8433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9829  (months      )
   Biowin4 (Primary Survey Model) :   2.9757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5673
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9785
 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):  9.71E-009 Pa (7.28E-011 mm Hg)
  Log Koa (Koawin est  ): 18.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  309 
       Octanol/air (Koa) model:  1.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2435 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.612E+006
      Log Koc:  6.983 

 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 = 0.827 (BCF = 6.714)
       log Kow used: 9.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+007  hours   (1.214E+006 days)
    Half-Life from Model Lake : 3.179E+008  hours   (1.324E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0218          2.53         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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