ChemSpider 2D Image | 3,7-Dimethyl-1-octen-2-ol | C10H20O

3,7-Dimethyl-1-octen-2-ol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID142659

More details:






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

1-Octen-2-ol, 3,7-dimethyl- [ACD/Index Name]
255-492-1 [EINECS]
3,7-Dimethyl-1-octen-2-ol [ACD/IUPAC Name]
3,7-Dimethyl-1-octen-2-ol [German] [ACD/IUPAC Name]
3,7-Diméthyl-1-octén-2-ol [French] [ACD/IUPAC Name]
3,7-dimethyloct-1-en-2-ol
Octen-2-ol, 3,7-dimethyl-
"3,7-DIMETHYLOCT-1-EN-2-OL"
3,7-dimethylocten-2-ol
41678-36-8 [RN]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 213.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 85.2±12.8 °C
Index of Refraction: 1.442
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.65
ACD/KOC (pH 5.5): 1613.44
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.58
ACD/KOC (pH 7.4): 1612.92
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 186.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.17
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2832 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -1.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8319
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4689
   Biowin6 (MITI Non-Linear Model):   0.5555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3294
 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 5.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0534 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.57
      Log Koc:  1.782 

 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 = 2.444 (BCF = 278.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000323 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.542  hours
    Half-Life from Model Lake :      143.5  hours   (5.977 days)

 Removal In Wastewater Treatment:
    Total removal:              40.85  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    31.93  percent
    Total to Air:                8.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.506           3.58         1000       
   Water     17.7            360          1000       
   Soil      79.1            720          1000       
   Sediment  2.69            3.24e+003    0          
     Persistence Time: 432 hr




                    

Click to predict properties on the Chemicalize site






Advertisement