ChemSpider 2D Image | (2E)-3-Hydroxyacrylonitrile | C3H3NO

(2E)-3-Hydroxyacrylonitrile

  • Molecular FormulaC3H3NO
  • Average mass69.062 Da
  • Monoisotopic mass69.021461 Da
  • ChemSpider ID4676957

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Hydroxyacrylonitril [German] [ACD/IUPAC Name]
(2E)-3-Hydroxyacrylonitrile [ACD/IUPAC Name]
(2E)-3-Hydroxyacrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 3-hydroxy-, (2E)- [ACD/Index Name]
(E)-3-Hydroxyacrylonitrile
2-PROPENENITRILE, 3-HYDROXY- [ACD/Index Name]
3-hydroxyacrylonitrile [ACD/IUPAC Name]
69245-11-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 179.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.4±6.0 kJ/mol
Flash Point: 62.3±25.1 °C
Index of Refraction: 1.470
Molar Refractivity: 17.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.56
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.82
Polar Surface Area: 44 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 62.6±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0663  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.632e+005
       log Kow used: -0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4642e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -5.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1804
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7518
   Biowin6 (MITI Non-Linear Model):   0.8614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8218
 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):  7.95 Pa (0.0596 mm Hg)
  Log Koa (Koawin est  ): 4.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-007 
       Octanol/air (Koa) model:  2.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  1.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1640 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.3800 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.167 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.030 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.004375 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   261.943 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   130.971 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+004  hours   (508.1 days)
    Half-Life from Model Lake : 1.331E+005  hours   (5546 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       0.721           27.9         1000       
   Water     41              360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0752          3.24e+003    0          
     Persistence Time: 497 hr

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