ChemSpider 2D Image | 3-Butenoic acid | C4H6O2

3-Butenoic acid

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID30349

More details:






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

210-892-5 [EINECS]
3-Butenoic acid [ACD/Index Name] [ACD/IUPAC Name]
3-Butensäure [German] [ACD/IUPAC Name]
625-38-7 [RN]
Acide 3-buténoïque [French] [ACD/IUPAC Name]
But-3-enoic acid
Vinyl acetic acid
vinylacetic acid
28391-17-5 [RN]
More...

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

MFCD00002782 [DBID]
134716_ALDRICH [DBID]
94990_FLUKA [DBID]
AI3-32117 [DBID]
AIDS017598 [DBID]
AIDS-017598 [DBID]
CHEBI:35897 [DBID]
LMFA01030004 [DBID]
NSC 44546 [DBID]
NSC44546 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 170.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.7 mmHg at 25°C
Enthalpy of Vaporization: 44.9±6.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.59
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 84.3±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35 deg C
    BP  (exp database):  169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.044e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -4.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3735  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7052
   Biowin6 (MITI Non-Linear Model):   0.8442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8283
 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):  199 Pa (1.49 mm Hg)
  Log Koa (Koawin est  ): 5.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  7.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-007 
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  5.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5205 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.664 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      756.5  hours   (31.52 days)
    Half-Life from Model Lake :       8330  hours   (347.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            6.63         1000       
   Water     40.7            208          1000       
   Soil      58              416          1000       
   Sediment  0.0758          1.87e+003    0          
     Persistence Time: 242 hr




                    

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