ChemSpider 2D Image | AB5950000 | C3H4N2O

AB5950000

  • Molecular FormulaC3H4N2O
  • Average mass84.077 Da
  • Monoisotopic mass84.032364 Da
  • ChemSpider ID7610

More details:

Featured data source
The Merck Index Online

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

107-91-5 [RN]
203-531-8 [EINECS]
2-Cyanacetamid [German] [ACD/IUPAC Name]
2-Cyanoacetamide [ACD/IUPAC Name]
2-Cyanoacétamide [French] [ACD/IUPAC Name]
AB5950000
Acetamide, 2-cyano- [ACD/Index Name]
Cyanoacetamide
Cyanomethylformamide
MFCD00008024 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

108448_ALDRICH [DBID]
28280_FLUKA [DBID]
AI3-20147 [DBID]
AIDS018444 [DBID]
AIDS-018444 [DBID]
BRN 0878221 [DBID]
CCRIS 4693 [DBID]
HSDB 2817 [DBID]
NSC 6285 [DBID]
NSC6285 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 215.0±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 19.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 72.2±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000994  (Modified Grain method)
    MP  (exp database):  121.5 deg C
    Subcooled liquid VP: 0.00903 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):  2.048e+004
       log Kow used: -0.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  130000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -9.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2247
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8768  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7097
   Biowin6 (MITI Non-Linear Model):   0.8386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2942
 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):  1.2 Pa (0.00903 mm Hg)
  Log Koa (Koawin est  ): 8.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-006 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9E-005 
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1331 E-12 cm3/molecule-sec
      Half-Life =     5.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.655
      Log Koc:  0.563 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+008  hours   (4.821E+006 days)
    Half-Life from Model Lake : 1.262E+009  hours   (5.259E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000109        120          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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