ChemSpider 2D Image | MFCD02675285 | C20H30N4O2

MFCD02675285

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID855953

More details:






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

1,1'-(1,2-Phenylen)bis(3-cyclohexylharnstoff) [German] [ACD/IUPAC Name]
1,1'-(1,2-Phenylene)bis(3-cyclohexylurea) [ACD/IUPAC Name]
1,1'-(1,2-Phénylène)bis(3-cyclohexylurée) [French] [ACD/IUPAC Name]
1-CYCLOHEXYL-3-(2-(3-CYCLOHEXYL-UREIDO)-PHENYL)-UREA
223564-55-4 [RN]
MFCD02675285
Urea, N,N''-1,2-phenylenebis[N'-cyclohexyl- [ACD/Index Name]
(cyclohexylamino)-N-{2-[(cyclohexylamino)carbonylamino]phenyl}carboxamide
1,1'-benzene-1,2-diylbis(3-cyclohexylurea)
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)phenyl]urea
More...

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

AN-329/42294962 [DBID]
MLS000050230 [DBID]
SMR000077384 [DBID]
ZINC00637750 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 494.6±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 149.1±27.8 °C
Index of Refraction: 1.582
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 522.34
ACD/KOC (pH 5.5): 3069.81
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.33
ACD/KOC (pH 7.4): 3069.78
Polar Surface Area: 82 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 306.6±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  0.3662
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68567 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 :   7.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.772E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -17.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5769
   Biowin2 (Non-Linear Model)     :   0.1109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6669
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 22.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  6.17E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0853 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 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 = 3.066 (BCF = 1164)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+016  hours   (6.11E+014 days)
    Half-Life from Model Lake :   1.6E+017  hours   (6.665E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       5.06e-010       2.33         1000       
   Water     8.65            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.17e+003 hr




                    

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