ChemSpider 2D Image | dicyclohexylcarbodiimide | C13H22N2


  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID10408

More details:

Featured data source

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

1,3-Дициклогексилкарбодиимид [Russian]
538-75-0 [RN]
Carbodiimide, dicyclohexyl-
Cyclohexanamine, N-(cyclohexylcarbonimidoyl)-
Cyclohexanamine, N,N'-methanetetraylbis- [ACD/Index Name]

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

36650_FLUKA [DBID]
36651_FLUKA [DBID]
AI3-08191 [DBID]
AI3-21993 [DBID]
BRN 0610662 [DBID]
NCGC00091497-01 [DBID]
NSC 30022 [DBID]
NSC 8058 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 113.1±19.6 °C
Index of Refraction: 1.567
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1874.44
ACD/KOC (pH 5.5): 7661.57
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1874.44
ACD/KOC (pH 7.4): 7661.57
Polar Surface Area: 25 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 194.3±7.0 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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00339  (Modified Grain method)
    MP  (exp database):  34.5 deg C
    Subcooled liquid VP: 0.00412 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):  0.05929
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.402 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -1.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3205
   Biowin6 (MITI Non-Linear Model):   0.2101
 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):  0.549 Pa (0.00412 mm Hg)
  Log Koa (Koawin est  ): 8.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-006 
       Octanol/air (Koa) model:  3.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.00305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0005 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 4.561 (BCF = 3.643e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.259  hours
    Half-Life from Model Lake :      145.1  hours   (6.045 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.197           12.8         1000       
   Water     2.22            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.83e+003 hr


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