2-Cyano-N-methylacetamide C4H6N2O structure

C4H6N2O structure
Molecular Formula C4H6N2O
Average mass 98.103 Da
Density 1.0±0.1 g/cm3
Boiling Point 335.3±25.0 °C at 760 mmHg
Flash Point 156.6±23.2 °C
Molar Refractivity 24.1±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 93.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-03222]
    • Safety:

      20/21/22 Novochemy
      [NC-03222]
      20/21/36/37/39 Novochemy
      [NC-03222]
      GHS07; GHS09 Novochemy
      [NC-03222]
      H332; H403 Novochemy
      [NC-03222]
      IRRITANT Matrix Scientific 036160
      Irritant SynQuest 4148-1-X3, 58244
      P305+P351+P338; P376; P270 Novochemy
      [NC-03222]
      R52/53 Novochemy
      [NC-03222]
      Warning Novochemy
      [NC-03222]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 335.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.6±23.2 °C
Index of Refraction: 1.427
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 93.9±3.0 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) = -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00177 (Modified Grain method)
 Subcooled liquid VP: 0.00506 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): 7555
 log Kow used: -0.44 (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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.44 (KowWin est)
 Log Kaw used: -9.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.940
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2180
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8458 (weeks )
 Biowin4 (Primary Survey Model) : 3.8464 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6684
 Biowin6 (MITI Non-Linear Model): 0.7794
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2146
 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): 0.675 Pa (0.00506 mm Hg)
 Log Koa (Koawin est ): 8.940
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.45E-006 
 Octanol/air (Koa) model: 0.000214 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000161 
 Mackay model : 0.000356 
 Octanol/air (Koa) model: 0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1907 E-12 cm3/molecule-sec
 Half-Life = 1.728 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.733 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.306
 Log Koc: 0.725 

 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: -0.44 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.686E+007 hours (2.369E+006 days)
 Half-Life from Model Lake : 6.202E+008 hours (2.584E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00024 41.5 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr




 

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