ChemSpider 2D Image | 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione | C19H24O4

3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID389410

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Indene-1,5(4H)-dione, 4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]hexahydro-7a-methyl-, (3aS,4S,7aS)- [ACD/Index Name]
3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-trien-9,17-dion [German] [ACD/IUPAC Name]
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione [ACD/IUPAC Name]
3,4-Dihydroxy-9,10-sécoandrosta-1,3,5(10)-triène-9,17-dione [French] [ACD/IUPAC Name]
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione
2168-61-8 [RN]
3,4-DHSA
4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methylhexahydro-1H-indene-1,5(4H)-dione
6�?Hydroxy Secophenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15896 [DBID]
C04793 [DBID]
c1122 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.0±26.6 °C
Index of Refraction: 1.583
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.69
ACD/KOC (pH 5.5): 335.34
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.60
ACD/KOC (pH 7.4): 334.06
Polar Surface Area: 75 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 259.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.32E-009 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):  223
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7676
   Biowin2 (Non-Linear Model)     :   0.2420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2059  (months      )
   Biowin4 (Primary Survey Model) :   3.1357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2596
 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):  5.76E-007 Pa (4.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21 
       Octanol/air (Koa) model:  5.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4644 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7815
      Log Koc:  3.893 

 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 = 1.306 (BCF = 20.22)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+013  hours   (9.558E+011 days)
    Half-Life from Model Lake : 2.502E+014  hours   (1.043E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       6.86e-008       2.08         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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