ChemSpider 2D Image | (-)-sec-Butyl acetate | C6H12O2

(-)-sec-Butyl acetate

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID5323683

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-sec-Butyl acetate
(2R)-2-Butanyl acetate [ACD/IUPAC Name]
(2R)-2-Butanyl-acetat [German] [ACD/IUPAC Name]
54657-08-8 [RN]
Acétate de (2R)-2-butanyle [French] [ACD/IUPAC Name]
Acetic acid, (1R)-1-methylpropyl ester [ACD/Index Name]
KU2W9MR8SY
l-sec-Butyl acetate
sec-Butyl acetate [ACD/IUPAC Name]
SEC-BUTYL ACETATE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00394787 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 112.6±8.0 °C at 760 mmHg
Vapour Pressure: 21.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 16.1±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.91
ACD/KOC (pH 5.5): 192.55
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.91
ACD/KOC (pH 7.4): 192.55
Polar Surface Area: 26 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 131.4±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) =  1.77
    Log Kow (Exper. database match) =  1.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -98.9 deg C
    BP  (exp database):  112 deg C
    VP  (exp database):  1.70E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3520
       log Kow used: 1.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6200 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7255.6 mg/L
    Wat Sol (Exper. database match) =  6200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-004  atm-m3/mole
   Group Method:   5.23E-004  atm-m3/mole
   Exper Database: 4.19E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.683E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (exp database)
  Log Kaw used:  -1.766  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.8815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  2.27E+003 Pa (17 mm Hg)
  Log Koa (Koawin est  ): 3.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  7.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-008 
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  6.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3435 E-12 cm3/molecule-sec
      Half-Life =     2.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.624 (BCF = 4.211)
       log Kow used: 1.72 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000419 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.606  hours
    Half-Life from Model Lake :      118.8  hours   (4.95 days)

 Removal In Wastewater Treatment:
    Total removal:              17.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:               15.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              46.7         1000       
   Water     39.5            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 207 hr

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