ChemSpider 2D Image | N-Cyanocarbodiimide | C2HN3

N-Cyanocarbodiimide

  • Molecular FormulaC2HN3
  • Average mass67.049 Da
  • Monoisotopic mass67.017044 Da
  • ChemSpider ID72536

More details:

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

Cyanamide, N-carbonimidoyl- [ACD/Index Name]
N-Cyancarbodiimid [German] [ACD/IUPAC Name]
N-Cyanocarbodiimide [ACD/IUPAC Name]
N-Cyanocarbodiimide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 41.5±23.0 °C at 760 mmHg
Vapour Pressure: 406.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.6±3.0 kJ/mol
Flash Point: -21.1±22.6 °C
Index of Refraction: 1.511
Molar Refractivity: 18.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 45.20
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.20
Polar Surface Area: 60 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 62.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6186
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -1.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7156
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0510  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5127
   Biowin6 (MITI Non-Linear Model):   0.6434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  147 Pa (1.1 mm Hg)
  Log Koa (Koawin est  ): 3.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  3.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-007 
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 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 = 0.511 (BCF = 3.242)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000638 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.587  hours
    Half-Life from Model Lake :      85.97  hours   (3.582 days)

 Removal In Wastewater Treatment:
    Total removal:              23.18  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.56  percent
    Total to Air:               21.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.5            1e+005       1000       
   Water     36.5            360          1000       
   Soil      29.8            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 212 hr

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