ChemSpider 2D Image | brevicomin | C9H16O2

brevicomin

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID157692
  • defined stereocentres - 3 of 3 defined stereocentres


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

(+)-exo-brevicomin
(1R)-exo-7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
(1R,5S,7R)-7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan [ACD/IUPAC Name]
(1R,5S,7R)-7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1R,5S,7R)-7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,5S,7R)-7-Éthyl-5-méthyl-6,8-dioxabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
6,8-Dioxabicyclo(3.2.1)octane, 7-ethyl-5-methyl-, (1R,5S,7R)-rel-
6,8-Dioxabicyclo[3.2.1]octane, 7-ethyl-5-methyl-, (1R,5S,7R)- [ACD/Index Name]
6,8-Dioxabicyclo[3.2.1]octane, 7-ethyl-5-methyl-, (1R-exo)-
brevicomin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 154758 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 201.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 71.9±12.3 °C
Index of Refraction: 1.457
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.48
ACD/KOC (pH 5.5): 211.93
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.48
ACD/KOC (pH 7.4): 211.93
Polar Surface Area: 18 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 157.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.805  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  402.9
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  924.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -3.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2055
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.2930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4269
 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):  98.3 Pa (0.737 mm Hg)
  Log Koa (Koawin est  ): 6.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-008 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-006 
       Mackay model           :  2.44E-006 
       Octanol/air (Koa) model:  3.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5557 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.326 (BCF = 21.19)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      109.2  hours   (4.55 days)
    Half-Life from Model Lake :       1296  hours   (54.01 days)

 Removal In Wastewater Treatment:
    Total removal:               3.89  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.41  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           8.14         1000       
   Water     21.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 942 hr




                    

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