ChemSpider 2D Image | 3,7-Dimethyl-1,2-octanediol | C10H22O2

3,7-Dimethyl-1,2-octanediol

  • Molecular FormulaC10H22O2
  • Average mass174.281 Da
  • Monoisotopic mass174.161987 Da
  • ChemSpider ID7599

More details:

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

1,2-Octanediol, 3,7-dimethyl- [ACD/Index Name]
1823869-52-8 [RN]
3,7-Dimethyl-1,2-octandiol [German] [ACD/IUPAC Name]
3,7-Dimethyl-1,2-octanediol [ACD/IUPAC Name]
3,7-Diméthyl-1,2-octanediol [French] [ACD/IUPAC Name]
(2R,3S)-3,7-Dimethyloctane-1,2-diol
1,2-Octandiol, 3,7-dimethyl-
107-74-4 [RN]
1321-91-1 [RN]
1330-92-3 [RN]
More...

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

AI3-01951 [DBID]
FEMA No. 2586 [DBID]
NSC 406140 [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: 252.5±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: 108.5±13.0 °C
Index of Refraction: 1.453
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.19
ACD/KOC (pH 5.5): 398.97
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.19
ACD/KOC (pH 7.4): 398.97
Polar Surface Area: 40 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 189.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000652  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  422.7
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9897.1 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:   2.13E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.798
      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)    :   0.5628
   Biowin6 (MITI Non-Linear Model):   0.7270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4693
 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):  0.0887 Pa (0.000665 mm Hg)
  Log Koa (Koawin est  ): 6.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  1.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6357 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00196 (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 = 1.232 (BCF = 17.05)
       log Kow used: 2.51 (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:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.947           10.4         1000       
   Water     27              360          1000       
   Soil      71.9            720          1000       
   Sediment  0.191           3.24e+003    0          
     Persistence Time: 453 hr

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