ChemSpider 2D Image | 3-Ethyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1(3H)-one | C24H30O2

3-Ethyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1(3H)-one

  • Molecular FormulaC24H30O2
  • Average mass350.494 Da
  • Monoisotopic mass350.224579 Da
  • ChemSpider ID2111090

More details:

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

3-Ethyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
3-Ethyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1(3H)-one [ACD/IUPAC Name]
3-Éthyl-3-phényl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodécahydrophénanthro[9,10-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Phenanthro[9,10-c]furan-1(3H)-one, 3-ethyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydro-3-phenyl- [ACD/Index Name]
5211-49-4 [RN]
AC1MDA9K

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

BIM-0013706.P001 [DBID]
CBMicro_013746 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 220.4±27.5 °C
Index of Refraction: 1.585
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36013.61
ACD/KOC (pH 5.5): 63548.09
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36013.61
ACD/KOC (pH 7.4): 63548.09
Polar Surface Area: 26 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 308.0±5.0 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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-007 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):  0.256
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.909E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -2.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6990
   Biowin2 (Non-Linear Model)     :   0.8991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3792
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4412
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 7.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  1.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.00141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1506 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.257E+006
      Log Koc:  6.099 

 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 = 3.250 (BCF = 1778)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.74  hours   (1.072 days)
    Half-Life from Model Lake :      437.8  hours   (18.24 days)

 Removal In Wastewater Treatment:
    Total removal:              81.54  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.51  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00788         0.205        1000       
   Water     9.59            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement