ChemSpider 2D Image | (1R,2S,4R,5R)-5,8,8-Trimethyl-3-oxatricyclo[3.2.1.0~2,4~]octan-6-one | C10H14O2

(1R,2S,4R,5R)-5,8,8-Trimethyl-3-oxatricyclo[3.2.1.02,4]octan-6-one

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID117942
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2S,4R,5R)-5,8,8-Trimethyl-3-oxatricyclo[3.2.1.02,4]octan-6-on [German] [ACD/IUPAC Name]
(1R,2S,4R,5R)-5,8,8-Trimethyl-3-oxatricyclo[3.2.1.02,4]octan-6-one [ACD/IUPAC Name]
(1R,2S,4R,5R)-5,8,8-Triméthyl-3-oxatricyclo[3.2.1.02,4]octan-6-one [French] [ACD/IUPAC Name]
3-Oxatricyclo[3.2.1.02,4]octan-6-one, 5,8,8-trimethyl-, (1R,2S,4R,5R)- [ACD/Index Name]
(1R,2S,4R,5R)-5,8,8-TRIMETHYL-3-OXATRICYCLO[3.2.1.02,4]OCTAN-6-ONE
3-Oxatricyclo(3.2.1.02,4)octan-6-one, 5,8,8-trimethyl-, (1R-(1α,2β,4β,5α))-
5,6-epoxycamphor
81560-75-0 [RN]
exo-5,6-Epoxycamphor

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

Density: 1.1±0.1 g/cm3
Boiling Point: 226.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 88.7±13.4 °C
Index of Refraction: 1.521
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 89.56
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 89.56
Polar Surface Area: 30 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 144.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Modified Grain method)
    Subcooled liquid VP: 0.163 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):  3171
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5837.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.794E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -5.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0400
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5304
   Biowin6 (MITI Non-Linear Model):   0.3011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7219
 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):  21.7 Pa (0.163 mm Hg)
  Log Koa (Koawin est  ): 6.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  2.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  0.000189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0607 E-12 cm3/molecule-sec
      Half-Life =     1.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.77
      Log Koc:  1.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.227E-002  L/mol-sec
  Ka Half-Life at pH 7:      17.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.477 (BCF = 2.999)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8768  hours   (365.3 days)
    Half-Life from Model Lake : 9.576E+004  hours   (3990 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.649           36.4         1000       
   Water     35.4            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 942 hr




                    

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