(1R,10S)-10-Hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,10-dihydrophenanthro[1,2-b]furan-11(2H)-one

Molecular FormulaC₂₁H₂₀O₄
Average mass336.381 Da
Monoisotopic mass336.136169 Da
ChemSpider ID2340706

- 2 of 2 defined stereocentres

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Names and Synonyms

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

(1R,10S)-10-Hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,10-dihydrophenanthro[1,2-b]furan-11(2H)-on [German] [ACD/IUPAC Name]

(1R,10S)-10-Hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,10-dihydrophenanthro[1,2-b]furan-11(2H)-one [ACD/IUPAC Name]

(1R,10S)-10-Hydroxy-1,6-diméthyl-10-(2-oxopropyl)-1,10-dihydrophénanthro[1,2-b]furan-11(2H)-one [French] [ACD/IUPAC Name]

Phenanthro(1,2-b)furan-11(2H)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1R,10S)-

Phenanthro[1,2-b]furan-11(2H)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1R,10S)- [ACD/Index Name]

(1R,?10S)?-1,?10-?dihydro-?10-?hydroxy-?1,?6-?dimethyl-?10-?(2-?oxopropyl)?-?Phenanthro[1,?2-?b]?furan-?11(2H)?-?one

(1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one

(1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1H,2H,10H,11H-phenanthro[1,2-b]furan-11-one

(1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1H,2H-phenanthro[1,2-b]furan-11-one

189308-08-5 [RN]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	571.5±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	90.1±3.0 kJ/mol
Flash Point:	206.6±23.6 °C
Index of Refraction:	1.654
Molar Refractivity:	94.1±0.4 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.59
ACD/LogD (pH 5.5):	3.37
ACD/BCF (pH 5.5):	215.66
ACD/KOC (pH 5.5):	1629.77
ACD/LogD (pH 7.4):	3.37
ACD/BCF (pH 7.4):	215.59
ACD/KOC (pH 7.4):	1629.21
Polar Surface Area:	64 Å²
Polarizability:	37.3±0.5 10^-24cm³
Surface Tension:	58.1±5.0 dyne/cm
Molar Volume:	256.8±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-012  (Modified Grain method)
    Subcooled liquid VP: 4.38E-010 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):  142
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1244
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1152  (months      )
   Biowin4 (Primary Survey Model) :   3.0863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1809
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6018
 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):  5.84E-008 Pa (4.38E-010 mm Hg)
  Log Koa (Koawin est  ): 13.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.4 
       Octanol/air (Koa) model:  4.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8679 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.75
      Log Koc:  1.641 

 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 = 1.312 (BCF = 20.52)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+009  hours   (8.15E+007 days)
    Half-Life from Model Lake : 2.134E+010  hours   (8.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00465         0.307        1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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(1R,10S)-10-Hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,10-dihydrophenanthro[1,2-b]furan-11(2H)-one

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