ChemSpider 2D Image | (1R)-1,6,6-Trimethyl-1,6,7,8-tetrahydrophenanthro[1,2-b]furan-9,10,11(2H)-trione | C19H18O4

(1R)-1,6,6-Trimethyl-1,6,7,8-tetrahydrophenanthro[1,2-b]furan-9,10,11(2H)-trione

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID8171111

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1,6,6-Trimethyl-1,6,7,8-tetrahydrophenanthro[1,2-b]furan-9,10,11(2H)-trion [German] [ACD/IUPAC Name]
(1R)-1,6,6-Trimethyl-1,6,7,8-tetrahydrophenanthro[1,2-b]furan-9,10,11(2H)-trione [ACD/IUPAC Name]
(1R)-1,6,6-Triméthyl-1,6,7,8-tétrahydrophénanthro[1,2-b]furane-9,10,11(2H)-trione [French] [ACD/IUPAC Name]
Phenanthro[1,2-b]furan-9,10,11(2H)-trione, 1,6,7,8-tetrahydro-1,6,6-trimethyl-, (1R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519694/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 232.9±30.2 °C
Index of Refraction: 1.613
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.72
ACD/KOC (pH 5.5): 1343.86
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.72
ACD/KOC (pH 7.4): 1343.86
Polar Surface Area: 60 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 236.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  13.62
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.534 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0753
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0650
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8975
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3091 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   125.999992 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.53
      Log Koc:  1.291 

 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 = 1.070 (BCF = 11.74)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+009  hours   (5.815E+007 days)
    Half-Life from Model Lake : 1.523E+010  hours   (6.344E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.24e-005       0.207        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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