[(1S)-5-Methyl-1-(4-methyl-3-penten-1-yl)-2-oxabicyclo[2.2.2]oct-4-yl]methanol

Molecular FormulaC₁₅H₂₆O₂
Average mass238.366 Da
Monoisotopic mass238.193283 Da
ChemSpider ID17461355

- 1 of 3 defined stereocentres

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Names and Synonyms

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

[(1S)-5-Methyl-1-(4-methyl-3-penten-1-yl)-2-oxabicyclo[2.2.2]oct-4-yl]methanol [ACD/IUPAC Name]

[(1S)-5-Methyl-1-(4-methyl-3-penten-1-yl)-2-oxabicyclo[2.2.2]oct-4-yl]methanol [German] [ACD/IUPAC Name]

[(1S)-5-Méthyl-1-(4-méthyl-3-pentén-1-yl)-2-oxabicyclo[2.2.2]oct-4-yl]méthanol [French] [ACD/IUPAC Name]

2-Oxabicyclo[2.2.2]octane-4-methanol, 5-methyl-1-(4-methyl-3-penten-1-yl)-, (1S)- [ACD/Index Name]

[(1S)-5-METHYL-1-(4-METHYLPENT-3-EN-1-YL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL

[(1S)-5-methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol

[(1S)-8-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL

1212456-37-5 [RN]

68901-32-6 [RN]

MolPort-002-510-887

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.0±0.1 g/cm³
Boiling Point:	324.8±15.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	65.7±6.0 kJ/mol
Flash Point:	123.9±14.6 °C
Index of Refraction:	1.501
Molar Refractivity:	70.4±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.28
ACD/LogD (pH 5.5):	3.50
ACD/BCF (pH 5.5):	267.30
ACD/KOC (pH 5.5):	1900.45
ACD/LogD (pH 7.4):	3.50
ACD/BCF (pH 7.4):	267.30
ACD/KOC (pH 7.4):	1900.45
Polar Surface Area:	29 Å²
Polarizability:	27.9±0.5 10^-24cm³
Surface Tension:	41.5±3.0 dyne/cm
Molar Volume:	239.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.84E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  36.45
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-008  atm-m3/mole
   Group Method:   2.18E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.438E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0776
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5478
   Biowin6 (MITI Non-Linear Model):   0.3849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6317
 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):  0.00379 Pa (2.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.00176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0278 
       Mackay model           :  0.0596 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0675 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127
      Log Koc:  2.104 

 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 = 2.353 (BCF = 225.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+004  hours   (1181 days)
    Half-Life from Model Lake : 3.093E+005  hours   (1.289E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0199          0.496        1000       
   Water     16.7            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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[(1S)-5-Methyl-1-(4-methyl-3-penten-1-yl)-2-oxabicyclo[2.2.2]oct-4-yl]methanol

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