ChemSpider 2D Image | methylnitrosocyanamide | C2H3N3O

methylnitrosocyanamide

  • Molecular FormulaC2H3N3O
  • Average mass85.065 Da
  • Monoisotopic mass85.027611 Da
  • ChemSpider ID33645

More details:






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

N-Nitroso(methyl)cyanamide
33868-17-6 [RN]
Cyanamide, N-methyl-N-nitroso- [ACD/Index Name]
Methyl(nitroso)cyanamid [German] [ACD/IUPAC Name]
Methyl(nitroso)cyanamide [ACD/IUPAC Name]
Méthyl(nitroso)cyanamide [French] [ACD/IUPAC Name]
methylnitrosocyanamide
N-Methyl-N-nitrosocyanamide
Cyanamide, methylnitroso-
METHYL NITROSOCYANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2347248 [DBID]
CCRIS 1564 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 81.0±23.0 °C at 760 mmHg
Vapour Pressure: 83.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: 2.8±22.6 °C
Index of Refraction: 1.498
Molar Refractivity: 21.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.45
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.45
Polar Surface Area: 56 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 72.8±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0865  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.318e+005
       log Kow used: -0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -3.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0112  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4595
   Biowin6 (MITI Non-Linear Model):   0.5223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  11 Pa (0.0826 mm Hg)
  Log Koa (Koawin est  ): 2.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-007 
       Octanol/air (Koa) model:  1.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.84E-006 
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  8.24E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2648 E-12 cm3/molecule-sec
      Half-Life =     8.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.63
      Log Koc:  1.270 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.81  hours   (2.534 days)
    Half-Life from Model Lake :      740.7  hours   (30.86 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.87            203          1000       
   Water     45.5            360          1000       
   Soil      46.6            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 353 hr




                    

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