ChemSpider 2D Image | frontalin | C8H14O2

frontalin

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID9063286
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(-)-frontalin
(1S,5R)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1S,5R)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1S,5R)-1,5-Diméthyl-6,8-dioxabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
28401-39-0 [RN]
6,8-Dioxabicyclo[3.2.1]octane, 1,5-dimethyl-, (1S,5R)- [ACD/Index Name]
9T71ZVB55P
frontalin
UNII:9T71ZVB55P

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

Density: 1.1±0.1 g/cm3
Boiling Point: 167.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 53.4±12.3 °C
Index of Refraction: 1.479
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.25
ACD/KOC (pH 5.5): 129.18
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.25
ACD/KOC (pH 7.4): 129.18
Polar Surface Area: 18 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 134.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1136
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4081.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.365E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -3.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3827
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5070
   Biowin6 (MITI Non-Linear Model):   0.4973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9861
 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):  323 Pa (2.42 mm Hg)
  Log Koa (Koawin est  ): 5.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-009 
       Octanol/air (Koa) model:  1.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-007 
       Mackay model           :  7.44E-007 
       Octanol/air (Koa) model:  1.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1690 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-007 (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 = 0.976 (BCF = 9.455)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.1  hours   (5.755 days)
    Half-Life from Model Lake :       1607  hours   (66.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.602           11.1         1000       
   Water     27.7            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 832 hr




                    

Click to predict properties on the Chemicalize site






Advertisement