ChemSpider 2D Image | Butanoic anhydride | C8H14O3

Butanoic anhydride

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID7510

More details:

Featured data source

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

Anhydride butanoïque [French] [ACD/IUPAC Name]
Butanoic anhydride [ACD/IUPAC Name]
Butansäureanhydrid [German] [ACD/IUPAC Name]
106-31-0 [RN]
203-383-4 [EINECS]
3249-68-1 [RN]
4-02-00-00802 (Beilstein Handbook Reference) [Beilstein]
86977-44-8 [RN]
Anhydrid kyseliny maselne [Czech]
Anhydrid kyseliny maselne

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

19270_FLUKA [DBID]
BRN 1099474 [DBID]
Caswell No. 132A [DBID]
EPA Pesticide Chemical Code 077705 [DBID]
HSDB 5369 [DBID]
NCGC00091001-01 [DBID]
UN2739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 198.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 141.85
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.12
ACD/KOC (pH 7.4): 141.85
Polar Surface Area: 43 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 161.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  200 deg C
    VP  (exp database):  2.83E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4561
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6446.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -2.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.6818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.4293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  37.7 Pa (0.283 mm Hg)
  Log Koa (Koawin est  ): 3.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-008 
       Octanol/air (Koa) model:  1.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-006 
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3445 E-12 cm3/molecule-sec
      Half-Life =     3.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.679  minutes
  Kb Half-Life at pH 7:      16.789  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.368 (BCF = 2.333)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.918  hours
    Half-Life from Model Lake :      191.8  hours   (7.993 days)

 Removal In Wastewater Treatment:
    Total removal:               7.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                5.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.1            76.8         1000       
   Water     39.2            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 281 hr


Click to predict properties on the Chemicalize site

Feedback Form