ChemSpider 2D Image | S-(+)-2-octanol | C8H18O

S-(+)-2-octanol

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID2006070
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

S-(+)-2-octanol
(+)-2-Octanol
(2S)-2-Octanol [ACD/IUPAC Name]
(2S)-2-Octanol [German] [ACD/IUPAC Name]
(2S)-2-Octanol [French] [ACD/IUPAC Name]
(2S)-Octan-2-ol
(S)-(+)-2-Octanol
(S)-2-Octanol
(S)-Octan-2-ol
More...

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

147982_ALDRICH [DBID]
ZINC02013560 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 177.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.2±6.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.54
ACD/KOC (pH 5.5): 769.12
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.54
ACD/KOC (pH 7.4): 769.12
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 158.5±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) =  2.73
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Funasaki,N et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.242  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31.6 deg C
    BP  (exp database):  180 deg C
    VP  (exp database):  2.42E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  990.9
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1120 mg/L (25 deg C)
        Exper. Ref:  AMIDON,GL ET AL (1974)
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1280 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.3 mg/L
    Wat Sol (Exper. database match) =  1120.00
       Exper. Ref:  AMIDON,GL ET AL (1974)
    Wat Sol (Exper. database match) =  1200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1280.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-005  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
   Exper Database: 1.23E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.185E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -2.299  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3697  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6831
   Biowin6 (MITI Non-Linear Model):   0.8649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4561
 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):  32.3 Pa (0.242 mm Hg)
  Log Koa (Koawin est  ): 5.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-008 
       Octanol/air (Koa) model:  3.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-006 
       Mackay model           :  7.44E-006 
       Octanol/air (Koa) model:  3.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6273 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.7
      Log Koc:  1.375 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      6.597  hours
    Half-Life from Model Lake :      167.7  hours   (6.985 days)

 Removal In Wastewater Treatment:
    Total removal:              10.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.64  percent
    Total to Air:                5.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9             16.4         1000       
   Water     25.1            208          1000       
   Soil      71.8            416          1000       
   Sediment  0.27            1.87e+003    0          
     Persistence Time: 264 hr




                    

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