ChemSpider 2D Image | Acrylohydrazide | C3H6N2O

Acrylohydrazide

  • Molecular FormulaC3H6N2O
  • Average mass86.092 Da
  • Monoisotopic mass86.048012 Da
  • ChemSpider ID10745520

More details:

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

2-Propenoic acid, hydrazide [ACD/Index Name]
Acrylohydrazid [German] [ACD/IUPAC Name]
Acrylohydrazide [ACD/IUPAC Name]
Acrylohydrazide [French] [ACD/IUPAC Name]
1-CBZ-2-cyanopiperidine
3128-32-3 [RN]
acrylic acid hydrazide
Benzyl 2-cyanopiperidine-1-carboxylate
MFCD14155854
Prop-2-enehydrazide

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.464
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.52
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.54
Polar Surface Area: 55 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 82.8±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0216  (Modified Grain method)
    Subcooled liquid VP: 0.0424 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):  6.222e+004
       log Kow used: -1.17 (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 :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.8565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1016
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  5.65 Pa (0.0424 mm Hg)
  Log Koa (Koawin est  ): 7.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-007 
       Octanol/air (Koa) model:  1.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-005 
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7050 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.2
      Log Koc:  1.305 

 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: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+007  hours   (9.201E+005 days)
    Half-Life from Model Lake : 2.409E+008  hours   (1.004E+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       0.000579        15.7         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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