ChemSpider 2D Image | 1,1'-(1,2-Ethanediyl)bis(3-cyclohexyl-1-phenylurea) | C28H38N4O2

1,1'-(1,2-Ethanediyl)bis(3-cyclohexyl-1-phenylurea)

  • Molecular FormulaC28H38N4O2
  • Average mass462.627 Da
  • Monoisotopic mass462.299469 Da
  • ChemSpider ID3839552

More details:

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

1,1'-(1,2-Ethandiyl)bis(3-cyclohexyl-1-phenylharnstoff) [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bis(3-cyclohexyl-1-phenylurea) [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)bis(3-cyclohexyl-1-phénylurée) [French] [ACD/IUPAC Name]
Urea, N,N''-1,2-ethanediylbis[N'-cyclohexyl-N-phenyl- [ACD/Index Name]
(cyclohexylamino)-N-{2-[(cyclohexylamino)-N-phenylcarbonylamino]ethyl}-N-benzamide
1,1'-ethane-1,2-diylbis(3-cyclohexyl-1-phenylurea)
3-Cyclohexyl-1-[2-(3-cyclohexyl-1-phenyl-ureido)-ethyl]-1-phenyl-urea
3-cyclohexyl-1-[2-[N-(cyclohexylcarbamoyl)anilino]ethyl]-1-phenylurea
3-CYCLOHEXYL-1-{2-[(CYCLOHEXYLCARBAMOYL)(PHENYL)AMINO]ETHYL}-1-PHENYLUREA
712305-22-1 [RN]
More...

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

AN-329/42294966 [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: 707.6±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.8±31.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 136.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2905.50
    ACD/KOC (pH 5.5): 10485.00
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2905.39
    ACD/KOC (pH 7.4): 10484.61
    Polar Surface Area: 65 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 395.6±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-015  (Modified Grain method)
    Subcooled liquid VP: 2.34E-012 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):  0.006329
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017083 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 :   3.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -15.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.5094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2208  (months      )
   Biowin4 (Primary Survey Model) :   3.1900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2610
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7511
 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):  3.12E-010 Pa (2.34E-012 mm Hg)
  Log Koa (Koawin est  ): 22.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+003 
       Octanol/air (Koa) model:  3.09E+009 
   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 =  74.4511 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 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    :  9.796E+004
      Log Koc:  4.991 

 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 = 4.071 (BCF = 1.179e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.089E+014  hours   (1.704E+013 days)
    Half-Life from Model Lake :  4.46E+015  hours   (1.858E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       6e-006          3.45         1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement