ChemSpider 2D Image | 1a,2,3,9c-Tetrahydrophenanthro[3,4-b]oxirene | C14H12O

1a,2,3,9c-Tetrahydrophenanthro[3,4-b]oxirene

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID114095

More details:

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

1,2,3,4-Tetrahydrophenanthrene-3,4-oxide
1,2-Epoxy-1,2,3,4-tetrahydrophenanthrene
1a,2,3,9c-Tetrahydrophenanthro[3,4-b]oxiren [German] [ACD/IUPAC Name]
1a,2,3,9c-Tetrahydrophenanthro[3,4-b]oxirene [ACD/IUPAC Name]
1a,2,3,9c-Tétrahydrophénanthro[3,4-b]oxirène [French] [ACD/IUPAC Name]
Phenanthro[3,4-b]oxirene, 1a,2,3,9c-tetrahydro- [ACD/Index Name]
1,2,3,4-Tetrahydrophenanthrene-3,4-epoxide
1,2,3,4-Tetrahydrophenanthro(3,4-b)oxirene
3,4-Epoxy-1,2,3,4-tetrahydrophenanthrene
66997-69-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 363.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 166.9±15.5 °C
Index of Refraction: 1.680
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.09
ACD/KOC (pH 5.5): 1806.85
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.09
ACD/KOC (pH 7.4): 1806.85
Polar Surface Area: 13 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 160.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000688 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):  37.23
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -4.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3614
   Biowin2 (Non-Linear Model)     :   0.0672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1630
 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):  0.0917 Pa (0.000688 mm Hg)
  Log Koa (Koawin est  ): 8.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-005 
       Octanol/air (Koa) model:  4.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.00326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7125 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2048
      Log Koc:  3.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.276E+004  L/mol-sec
  Ka Half-Life at pH 7:       9.054  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.085 (BCF = 121.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1342  hours   (55.9 days)
    Half-Life from Model Lake : 1.475E+004  hours   (614.7 days)

 Removal In Wastewater Treatment:
    Total removal:              16.09  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            3.85         1000       
   Water     17.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.7             8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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