ChemSpider 2D Image | 2-ETHYLBUTYRIC ACID | C6H12O2

2-ETHYLBUTYRIC ACID

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID6649

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Featured data source



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

201-796-4 [EINECS]
2-Ethylbutanoic acid [ACD/IUPAC Name]
2-Ethylbutansäure [German] [ACD/IUPAC Name]
2-ETHYLBUTYRIC ACID
88-09-5 [RN]
Acide 2-éthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-ethyl- [ACD/Index Name]
(C2H5)2CHCOOH [Formula]
134331-89-8 [RN]
2-Ethyl butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IDY8B990KE [DBID]
03190_FLUKA [DBID]
109959_ALDRICH [DBID]
AI3-04629 [DBID]
BRN 1098634 [DBID]
FEMA No. 2429 [DBID]
LMFA01020077 [DBID]
MFCD00002670 [DBID]
NSC 11765 [DBID]
NSC1164 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 195.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.6±6.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 35.38
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 122.6±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) =  1.98
    Log Kow (Exper. database match) =  1.68
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.486  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31.8 deg C
    BP  (exp database):  194 deg C
    VP  (exp database):  1.88E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9456
       log Kow used: 1.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.8e+004 mg/L (20 deg C)
        Exper. Ref:  RIEMENSCHNEIDER,W (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17781 mg/L
    Wat Sol (Exper. database match) =  18000.00
       Exper. Ref:  RIEMENSCHNEIDER,W (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-006  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
   Exper Database: 1.60E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.855E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (exp database)
  Log Kaw used:  -4.184  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7649
   Biowin2 (Non-Linear Model)     :   0.8810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3071  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5967
   Biowin6 (MITI Non-Linear Model):   0.7512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7498
 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):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 5.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3535 E-12 cm3/molecule-sec
      Half-Life =     1.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.074
      Log Koc:  0.850 

 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: 1.68 (expkow database)

 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      395.5  hours   (16.48 days)
    Half-Life from Model Lake :       4405  hours   (183.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.72            48           1000       
   Water     33.1            208          1000       
   Soil      62.1            416          1000       
   Sediment  0.0813          1.87e+003    0          
     Persistence Time: 276 hr




                    

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