ChemSpider 2D Image | Cyacetacide | C3H5N3O

Cyacetacide

  • Molecular FormulaC3H5N3O
  • Average mass99.091 Da
  • Monoisotopic mass99.043259 Da
  • ChemSpider ID8489

More details:

Featured data source
The Merck Index Online

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

140-87-4 [RN]
205-437-2 [EINECS]
2-Cyanacetohydrazid [German] [ACD/IUPAC Name]
2-Cyanoacetohydrazide [ACD/IUPAC Name]
2-Cyanoacétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-cyano-, hydrazide [ACD/Index Name]
a-Cyanoacetohydrazide
AG4200000
Armazal [Trade name]
Ciacetacida [Spanish] [INN]
More...

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

AB 42 [DBID]
AB-42 [DBID]
AI3-23466 [DBID]
BRN 1751498 [DBID]
C88602_ALDRICH [DBID]
HSDB 2701 [DBID]
NSC 24261 [DBID]
NSC24261 [DBID]
USAF KF-18 [DBID]
USAF kf-28 [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: 405.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±24.0 °C
Index of Refraction: 1.480
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 81.1±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    MP  (exp database):  114.5 deg C
    Subcooled liquid VP: 0.00136 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):  3.832e+004
       log Kow used: -1.27 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -12.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0074
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1654
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6331 E-12 cm3/molecule-sec
      Half-Life =     1.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.063
      Log Koc:  0.849 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.004E+010  hours   (1.252E+009 days)
    Half-Life from Model Lake : 3.277E+011  hours   (1.366E+010 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       4.57e-007       45.6         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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