ChemSpider 2D Image | (4R)-2-Methyl-6-methylene-7-octen-4-ol | C10H18O

(4R)-2-Methyl-6-methylene-7-octen-4-ol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID8782357
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-2-Methyl-6-methylen-7-octen-4-ol [German] [ACD/IUPAC Name]
(4R)-2-Methyl-6-methylene-7-octen-4-ol [ACD/IUPAC Name]
(4R)-2-Méthyl-6-méthylène-7-octén-4-ol [French] [ACD/IUPAC Name]
7-Octen-4-ol, 2-methyl-6-methylene-, (4R)- [ACD/Index Name]
(-)-ipsenol

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

Density: 0.8±0.1 g/cm3
Boiling Point: 222.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.3±6.0 kJ/mol
Flash Point: 83.4±15.0 °C
Index of Refraction: 1.453
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.82
ACD/KOC (pH 5.5): 778.43
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.82
ACD/KOC (pH 7.4): 778.43
Polar Surface Area: 20 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 181.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0668  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  280
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-005  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.842E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.4794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1624
 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):  8.01 Pa (0.0601 mm Hg)
  Log Koa (Koawin est  ): 6.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  5.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  4.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6952 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.400000 E-17 cm3/molecule-sec
      Half-Life =     0.819 Days (at 7E11 mol/cm3)
      Half-Life =     19.646 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.16
      Log Koc:  1.794 

 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 = 1.936 (BCF = 86.39)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.17  hours   (1.09 days)
    Half-Life from Model Lake :      389.6  hours   (16.23 days)

 Removal In Wastewater Treatment:
    Total removal:              12.66  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.08  percent
    Total to Air:                1.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           1.92         1000       
   Water     23.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.881           3.24e+003    0          
     Persistence Time: 451 hr




                    

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