ChemSpider 2D Image | Oxocyanamide | CN2O

Oxocyanamide

  • Molecular FormulaCN2O
  • Average mass56.023 Da
  • Monoisotopic mass56.001064 Da
  • ChemSpider ID109829

More details:






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

Cyanamide, N-oxo- [ACD/Index Name]
nitrosyl cyanide
Oxocyanamid [German] [ACD/IUPAC Name]
Oxocyanamide [ACD/IUPAC Name]
Oxocyanamide [French] [ACD/IUPAC Name]
4343-68-4 [RN]
54914-38-4 [RN]
ONCN

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

Density: 1.2±0.1 g/cm3
Boiling Point: 41.3±23.0 °C at 760 mmHg
Vapour Pressure: 408.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.6±3.0 kJ/mol
Flash Point: -21.2±22.6 °C
Index of Refraction: 1.471
Molar Refractivity: 13.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.98
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.98
Polar Surface Area: 53 Å2
Polarizability: 5.1±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 46.4±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  83.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.411e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34488 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -1.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7209
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5455
   Biowin6 (MITI Non-Linear Model):   0.7127
 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):  1.08E+004 Pa (80.8 mm Hg)
  Log Koa (Koawin est  ): 1.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-010 
       Octanol/air (Koa) model:  1.8E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-008 
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  1.44E-009 

 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): 1.62E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.3
      Log Koc:  0.919 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000984 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      75.95  hours   (3.165 days)

 Removal In Wastewater Treatment:
    Total removal:              30.45  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.32  percent
    Total to Air:               29.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.9            1e+005       1000       
   Water     42              360          1000       
   Soil      14              720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 174 hr




                    

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