ChemSpider 2D Image | (S)-3,7-Dimethyloctan-1-ol | C10H22O


  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID5360383
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3,7-Dimethyl-1-octanol [German] [ACD/IUPAC Name]
(3S)-3,7-Diméthyl-1-octanol [French] [ACD/IUPAC Name]
(S)-3,7-Dimethyloctan-1-ol [ACD/IUPAC Name]
1-Octanol, 3,7-dimethyl-, (3S)- [ACD/Index Name]
1-Octanol, 3,7-dimethyl-, (S)- [ACD/Index Name]
68680-98-8 [RN]
Q2Y1&3Y1&1 &&S Form [WLN]

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

MFCD00063216 [DBID] [MDL number]
ZINC01561960 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 212.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±6.0 kJ/mol
    Flash Point: 95.0±0.0 °C
    Index of Refraction: 1.433
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.69
    ACD/KOC (pH 5.5): 1715.56
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.69
    ACD/KOC (pH 7.4): 1715.56
    Polar Surface Area: 20 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 28.0±3.0 dyne/cm
    Molar Volume: 191.9±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) =  3.64
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  216.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -13.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0356  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  212-213 deg C
        VP  (exp database):  1.00E+00 mm Hg at 68 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  175.4
           log Kow used: 3.64 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  220.78 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.47E-005  atm-m3/mole
       Group Method:   1.12E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.227E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.64  (KowWin est)
      Log Kaw used:  -2.650  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.290
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8309
       Biowin2 (Non-Linear Model)     :   0.8675
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0093  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7488  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5493
       Biowin6 (MITI Non-Linear Model):   0.7244
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5284
     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):  4.31 Pa (0.0323 mm Hg)
      Log Koa (Koawin est  ): 6.290
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.97E-007 
           Octanol/air (Koa) model:  4.79E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.52E-005 
           Mackay model           :  5.57E-005 
           Octanol/air (Koa) model:  3.83E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.6361 E-12 cm3/molecule-sec
          Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.209 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  70.79
          Log Koc:  1.850 
     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 = 2.103 (BCF = 126.8)
           log Kow used: 3.64 (estimated)
     Volatilization from Water:
        Henry LC:  5.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      14.75  hours
        Half-Life from Model Lake :      266.4  hours   (11.1 days)
     Removal In Wastewater Treatment:
        Total removal:              18.80  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.21  percent
        Total to Air:                2.39  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.59            16.4         1000       
       Water     21.9            360          1000       
       Soil      75.2            720          1000       
       Sediment  1.3             3.24e+003    0          
         Persistence Time: 455 hr

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