ChemSpider 2D Image | N-Methyleneglycinonitrile | C3H4N2

N-Methyleneglycinonitrile

  • Molecular FormulaC3H4N2
  • Average mass68.077 Da
  • Monoisotopic mass68.037445 Da
  • ChemSpider ID7724

More details:

Featured data source
The Merck Index Online

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

N-Methyleneglycinonitrile
(Methylenamino)acetonitril [German] [ACD/IUPAC Name]
(Methyleneamino)acetonitrile [ACD/IUPAC Name]
(Méthylèneamino)acétonitrile [French] [ACD/IUPAC Name]
109-82-0 [RN]
2-(methyleneamino)acetonitrile
2-(methylideneamino)acetonitrile
Acetonitrile, 2-(methyleneamino)- [ACD/Index Name]
UNII:VUC4O8Q6RO
(METHYL ENEAMINO)ACETONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17751 [DBID]
BRN 1071196 [DBID]
BRN 1848155 [DBID]
Caswell No. 489A [DBID]
CCRIS 4845 [DBID]
EPA Pesticide Chemical Code 489200 [DBID]
HSDB 1128 [DBID]
MFCD00001889 [DBID]
NSC 128385 [DBID]
NSC 62776 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 151.2±40.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 45.2±27.3 °C
Index of Refraction: 1.438
Molar Refractivity: 21.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.23
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.43
Polar Surface Area: 36 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 30.6±7.0 dyne/cm
Molar Volume: 80.6±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24  (Modified Grain method)
    MP  (exp database):  129 deg C
    Subcooled liquid VP: 13.5 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):  4.189e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -4.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0221
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6801
   Biowin6 (MITI Non-Linear Model):   0.8393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  1.8E+003 Pa (13.5 mm Hg)
  Log Koa (Koawin est  ): 4.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-009 
       Octanol/air (Koa) model:  5.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-008 
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  4.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1115 E-12 cm3/molecule-sec
      Half-Life =     9.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-008 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      241.2  hours   (10.05 days)
    Half-Life from Model Lake :       2700  hours   (112.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.52            231          1000       
   Water     44              360          1000       
   Soil      49.4            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 383 hr

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