ChemSpider 2D Image | Tropoxane | C15H16Cl2O3

Tropoxane

  • Molecular FormulaC15H16Cl2O3
  • Average mass315.192 Da
  • Monoisotopic mass314.047638 Da
  • ChemSpider ID7972687

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3S,5S)-3-(3,4-Dichlorophényl)-8-oxabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Oxabicyclo[3.2.1]octane-2-carboxylic acid, 3-(3,4-dichlorophenyl)-, methyl ester, (1R,2S,3S,5S)- [ACD/Index Name]
Methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,3S,5S)-3-(3,4-dichlorphenyl)-8-oxabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
Tropoxane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 152.8±26.9 °C
Index of Refraction: 1.557
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 726.68
ACD/KOC (pH 5.5): 3888.21
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 726.68
ACD/KOC (pH 7.4): 3888.21
Polar Surface Area: 36 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 239.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  2.594
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-009  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.122E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1141
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1461  (months      )
   Biowin4 (Primary Survey Model) :   3.2130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7428
 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):  0.00635 Pa (4.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1510 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1422
      Log Koc:  3.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.533 (BCF = 341.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+005  hours   (4718 days)
    Half-Life from Model Lake : 1.235E+006  hours   (5.148E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.035           8.24         1000       
   Water     9.02            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  4.39            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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