ChemSpider 2D Image | Butyrate | C4H7O2


  • Molecular FormulaC4H7O2
  • Average mass87.098 Da
  • Monoisotopic mass87.045151 Da
  • ChemSpider ID94582
  • Charge - Charge

More details:

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

butanoate [Wiki]
Butanoic acid, ion(1-) [ACD/Index Name]
Butyrat [German] [ACD/IUPAC Name]
Butyrate [ACD/IUPAC Name] [Wiki]
Butyrate [French] [ACD/IUPAC Name]

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

CHEBI:17968 [DBID]
c0035 [DBID]
ZINC00895132 [DBID]

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

Boiling Point: 164.3±3.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.79
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07
    Log Kow (Exper. database match) =  0.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.7 deg C
    BP  (exp database):  163.7 deg C
    VP  (exp database):  1.65E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.606e+004
       log Kow used: 0.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6e+004 mg/L (25 deg C)
        Exper. Ref:  HEMPHILL,L & SWANSON,WS (1964)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95433 mg/L
    Wat Sol (Exper. database match) =  60000.00
       Exper. Ref:  HEMPHILL,L & SWANSON,WS (1964)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-007  atm-m3/mole
   Group Method:   5.87E-007  atm-m3/mole
   Exper Database: 5.35E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (exp database)
  Log Kaw used:  -4.660  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.9169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3691  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7304
   Biowin6 (MITI Non-Linear Model):   0.8803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 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):  220 Pa (1.65 mm Hg)
  Log Koa (Koawin est  ): 5.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  6.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-007 
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  5.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6977 E-12 cm3/molecule-sec
      Half-Life =     3.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-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: 0.79 (expkow database)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1028  hours   (42.84 days)
    Half-Life from Model Lake :  1.13E+004  hours   (470.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.67            107          1000       
   Water     37.2            208          1000       
   Soil      57              416          1000       
   Sediment  0.068           1.87e+003    0          
     Persistence Time: 286 hr


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