ChemSpider 2D Image | 4,7-Dimethyl-4-vinyl-6-octen-3-ol | C12H22O

4,7-Dimethyl-4-vinyl-6-octen-3-ol

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID152124

More details:

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

14005847 [Beilstein]
285-727-3 [EINECS]
4,7-Dimethyl-4-vinyl-6-octen-3-ol [ACD/IUPAC Name]
4,7-Dimethyl-4-vinyl-6-octen-3-ol [German] [ACD/IUPAC Name]
4,7-Diméthyl-4-vinyl-6-octén-3-ol [French] [ACD/IUPAC Name]
4,7-Dimethyl-4-vinyl-6-octene-3-ol
4,7-Dimethyl-4-vinyloct-6-en-3-ol
4-Ethenyl-4,7-dimethyl-6-octen-3-ol
6-Octen-3-ol, 4-ethenyl-4,7-dimethyl- [ACD/Index Name]
85136-05-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 257.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.5±6.0 kJ/mol
Flash Point: 93.2±15.0 °C
Index of Refraction: 1.463
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 465.56
ACD/KOC (pH 5.5): 2827.09
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 465.56
ACD/KOC (pH 7.4): 2827.09
Polar Surface Area: 20 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 213.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00648  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.67
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -2.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.4538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4731
   Biowin6 (MITI Non-Linear Model):   0.4053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0916
 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):  0.819 Pa (0.00614 mm Hg)
  Log Koa (Koawin est  ): 6.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-006 
       Octanol/air (Koa) model:  1.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  0.000126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5168 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.3
      Log Koc:  2.272 

 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 = 2.603 (BCF = 401.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.99  hours
    Half-Life from Model Lake :        244  hours   (10.17 days)

 Removal In Wastewater Treatment:
    Total removal:              46.22  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  percent
    Total to Air:                2.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0271          0.485        1000       
   Water     13.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  6.09            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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