ChemSpider 2D Image | (3S,4S)-4-(3-~2~H_1_)Octanol | C8H17DO

(3S,4S)-4-(3-2H1)Octanol

  • Molecular FormulaC8H17DO
  • Average mass131.234 Da
  • Monoisotopic mass131.142044 Da
  • ChemSpider ID8686292

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S,4S)-4-(3-2H1)Octanol [ACD/IUPAC Name]
(3S,4S)-4-(3-2H1)Octanol [German] [ACD/IUPAC Name]
(3S,4S)-4-(3-2H1)Octanol [French] [ACD/IUPAC Name]
4-Octan-3-d-ol, (3S,4S)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 179.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.4±6.0 kJ/mol
Flash Point: 71.1±6.5 °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): 2.59
ACD/BCF (pH 5.5): 55.10
ACD/KOC (pH 5.5): 613.64
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.10
ACD/KOC (pH 7.4): 613.64
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) =  2.68
       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):  0.301  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40.7 deg C
    BP  (exp database):  176.3 deg C
    VP  (exp database):  3.11E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1527
       log Kow used: 2.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1210 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.3 mg/L
    Wat Sol (Exper. database match) =  1210.00
       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 :   3.10E-005  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.378E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (exp database)
  Log Kaw used:  -2.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.577
      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):  41.5 Pa (0.311 mm Hg)
  Log Koa (Koawin est  ): 5.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-008 
       Octanol/air (Koa) model:  9.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-006 
       Mackay model           :  5.79E-006 
       Octanol/air (Koa) model:  7.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2839 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.83
      Log Koc:  1.395 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.72  hours
    Half-Life from Model Lake :      343.5  hours   (14.31 days)

 Removal In Wastewater Treatment:
    Total removal:               5.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.32            14.9         1000       
   Water     27.5            208          1000       
   Soil      70              416          1000       
   Sediment  0.211           1.87e+003    0          
     Persistence Time: 273 hr

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