ChemSpider 2D Image | MFCD01631077 | C10H22O2

MFCD01631077

  • Molecular FormulaC10H22O2
  • Average mass174.281 Da
  • Monoisotopic mass174.161987 Da
  • ChemSpider ID5372899

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-2,7-Dimethyl-3,6-octandiol [German] [ACD/IUPAC Name]
(3S,6S)-2,7-Dimethyl-3,6-octanediol [ACD/IUPAC Name]
(3S,6S)-2,7-Diméthyl-3,6-octanediol [French] [ACD/IUPAC Name]
(3S,6S)-2,7-Dimethyloctane-3,6-diol
129705-30-2 [RN]
3,6-Octanediol, 2,7-dimethyl-, (3S,6S)- [ACD/Index Name]
MFCD01631077
(3S,6S)-2,7-DIMETHYL-3,6-OCTANDIOL
(3s,6s)-2,7-dimethyloctandiol
PI-46343

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

4738501 [DBID]
39277_FLUKA [DBID]
50407_FLUKA [DBID]
ZINC02381565 [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: 252.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±6.0 kJ/mol
    Flash Point: 108.3±13.0 °C
    Index of Refraction: 1.452
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.35
    ACD/KOC (pH 5.5): 279.32
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.35
    ACD/KOC (pH 7.4): 279.32
    Polar Surface Area: 40 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 190.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0019  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  488.4
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   3.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9820
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4137
   Biowin6 (MITI Non-Linear Model):   0.5100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1719
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 6.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  1.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0928 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.175 (BCF = 14.97)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      614.8  hours   (25.62 days)
    Half-Life from Model Lake :       6818  hours   (284.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.833           8.82         1000       
   Water     27.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 448 hr

    Click to predict properties on the Chemicalize site


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