ChemSpider 2D Image | 3,3'-(1,4-Cyclohexanediyl)bis(1,1-diethylurea) | C16H32N4O2

3,3'-(1,4-Cyclohexanediyl)bis(1,1-diethylurea)

  • Molecular FormulaC16H32N4O2
  • Average mass312.451 Da
  • Monoisotopic mass312.252533 Da
  • ChemSpider ID104392

More details:

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

3,3'-(1,4-Cyclohexandiyl)bis(1,1-diethylharnstoff) [German] [ACD/IUPAC Name]
3,3'-(1,4-Cyclohexanediyl)bis(1,1-diethylurea) [ACD/IUPAC Name]
3,3'-(1,4-Cyclohexanediyl)bis(1,1-diéthylurée) [French] [ACD/IUPAC Name]
70660-59-2 [RN]
Urea, N',N'''-1,4-cyclohexanediylbis[N,N-diethyl- [ACD/Index Name]
3,3'-CYCLOHEXANE-1,4-DIYLBIS(1,1-DIETHYLUREA)
7306-46-9 [RN]
UREA, N,N''-1,4-CYCLOHEXANEDIYLBIS[N',N'-DIETHYL-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±24.6 °C
Index of Refraction: 1.514
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.22
ACD/KOC (pH 5.5): 489.83
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.22
ACD/KOC (pH 7.4): 489.83
Polar Surface Area: 65 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 296.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.69E-008 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):  75.54
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  844.07 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 :   7.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.150E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -16.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.1934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0857
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2206
 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):  1.16E-005 Pa (8.69E-008 mm Hg)
  Log Koa (Koawin est  ): 19.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  2.63E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7061 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.7
      Log Koc:  2.247 

 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 = 1.228 (BCF = 16.89)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+015  hours   (5.973E+013 days)
    Half-Life from Model Lake : 1.564E+016  hours   (6.516E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       8.8e-011        5.16         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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