ChemSpider 2D Image | (S)-(+)-2-Butanol | C4H10O


  • Molecular FormulaC4H10O
  • Average mass74.122 Da
  • Monoisotopic mass74.073166 Da
  • ChemSpider ID392543
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Butanol [ACD/IUPAC Name]
(2S)-2-Butanol [German] [ACD/IUPAC Name]
(2S)-2-Butanol [French] [ACD/IUPAC Name]
(S)-(+)-sec-Butyl alcohol
2-Butanol, (2S)- [ACD/Index Name]
2-Butanol, (S)-

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

19025_FLUKA [DBID]
19422_FLUKA [DBID]
34867_SIAL [DBID]
360465_SIAL [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 96.6±3.0 °C at 760 mmHg
Vapour Pressure: 25.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±0.0 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.393
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.44
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.44
Polar Surface Area: 20 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 92.4±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) =  0.77
    Log Kow (Exper. database match) =  0.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114.7 deg C
    BP  (exp database):  99.5 deg C
    VP  (exp database):  6.70E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.304e+005
       log Kow used: 0.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.81e+005 mg/L (25 deg C)
        Exper. Ref:  HEFTER,GT (1984A)
     Water Sol (Exper. database match) =  1.25e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0288e+005 mg/L
    Wat Sol (Exper. database match) =  181000.00
       Exper. Ref:  HEFTER,GT (1984A)
    Wat Sol (Exper. database match) =  125000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-006  atm-m3/mole
   Group Method:   1.62E-005  atm-m3/mole
   Exper Database: 9.06E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (exp database)
  Log Kaw used:  -3.431  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.041
      Log Koa (experimental database):  3.850

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6523
   Biowin6 (MITI Non-Linear Model):   0.8530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6698
 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):  893 Pa (6.7 mm Hg)
  Log Koa (Exp database): 3.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-009 
       Octanol/air (Koa) model:  1.74E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.69E-007 
       Octanol/air (Koa) model:  1.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9751 E-12 cm3/molecule-sec
      Half-Life =     1.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.61 (expkow database)

 Volatilization from Water:
    Henry LC:  9.06E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      56.51  hours   (2.355 days)
    Half-Life from Model Lake :      688.7  hours   (28.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            26.7         1000       
   Water     45.7            360          1000       
   Soil      51              720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 338 hr


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