ChemSpider 2D Image | 1,3-Dicyclohexylurea | C13H24N2O

1,3-Dicyclohexylurea

  • Molecular FormulaC13H24N2O
  • Average mass224.342 Da
  • Monoisotopic mass224.188858 Da
  • ChemSpider ID4126

More details:

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

1,3-Dicyclohexylharnstoff [German] [ACD/IUPAC Name]
1,3-Dicyclohexylurea [ACD/IUPAC Name]
1,3-Dicyclohexylurée [French] [ACD/IUPAC Name]
219-213-7 [EINECS]
2387-23-7 [RN]
Acide N,N'-dicyclohexylcarbamimidique [French] [ACD/IUPAC Name]
Lomustine Related Compound C
Methanol, 1-(cyclohexylamino)-1-(cyclohexylimino)-, (E)- [ACD/Index Name]
MFCD00003829 [MDL number]
N,N'-Dicyclohexylcarbamimidic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZV7823VVIM [DBID]
AI3-22656 [DBID]
D80800_ALDRICH [DBID]
EU-0099846 [DBID]
NSC 17013 [DBID]
NSC 30023 [DBID]
NSC17013 [DBID]
NSC30023 [DBID]
UNII:ZV7823VVIM [DBID]
UNII-ZV7823VVIM [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 408.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 157.9±19.7 °C
Index of Refraction: 1.509
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.14
ACD/KOC (pH 5.5): 1233.52
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.14
ACD/KOC (pH 7.4): 1233.51
Polar Surface Area: 41 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 219.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-006  (Modified Grain method)
    Subcooled liquid VP: 7.74E-005 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):  14.78
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  801.84 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 :   5.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.4559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2669
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2851
 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):  0.0103 Pa (7.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.00859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1977 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.9
      Log Koc:  2.228 

 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 = 2.315 (BCF = 206.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+005  hours   (6289 days)
    Half-Life from Model Lake : 1.647E+006  hours   (6.861E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0363          6.39         1000       
   Water     11.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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