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

Molecular FormulaC₁₇H₂₈O₃
Average mass280.402 Da
Monoisotopic mass280.203857 Da
ChemSpider ID17462555

- 2 of 3 defined stereocentres

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Names and Synonyms

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

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

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

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

Acétate de [(1S,4S)-5-méthyl-1-(4-méthyl-3-pentén-1-yl)-2-oxabicyclo[2.2.2]oct-4-yl]méthyle [French] [ACD/IUPAC Name]

((1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl)methyl acetate

[(1S,4S)-7-METHYL-4-(4-METHYLPENT-3-ENYL)-3-OXABICYCLO[2.2.2]OCTAN-1-YL]METHYL ACETATE

956949-07-8 [RN]

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:	341.7±15.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	58.5±3.0 kJ/mol
Flash Point:	134.3±5.3 °C
Index of Refraction:	1.487
Molar Refractivity:	79.9±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.18
ACD/LogD (pH 5.5):	4.29
ACD/BCF (pH 5.5):	1067.96
ACD/KOC (pH 5.5):	5122.00
ACD/LogD (pH 7.4):	4.29
ACD/BCF (pH 7.4):	1067.96
ACD/KOC (pH 7.4):	5122.00
Polar Surface Area:	36 Å²
Polarizability:	31.7±0.5 10^-24cm³
Surface Tension:	38.9±3.0 dyne/cm
Molar Volume:	278.1±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  0.907
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-006  atm-m3/mole
   Group Method:   7.05E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -4.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0730
   Biowin2 (Non-Linear Model)     :   0.0225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6058
   Biowin6 (MITI Non-Linear Model):   0.4449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6722
 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):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 9.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.0212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7869 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 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): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.127 (BCF = 1341)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      475.3  hours   (19.81 days)
    Half-Life from Model Lake :       5326  hours   (221.9 days)

 Removal In Wastewater Treatment:
    Total removal:              76.74  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0173          0.498        1000       
   Water     11.9            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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

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