ChemSpider 2D Image | (3S)-9,10-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-1-one | C15H14O5

(3S)-9,10-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-1-one

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID8835262

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-9,10-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-1-on [German] [ACD/IUPAC Name]
(3S)-9,10-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-1-one [ACD/IUPAC Name]
(3S)-9,10-Dihydroxy-7-méthoxy-3-méthyl-3,4-dihydro-1H-benzo[g]isochromén-1-one [French] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methyl-, (3S)- [ACD/Index Name]
(-)-semivioxanthin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 190.5±19.2 °C
Index of Refraction: 1.657
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 26.63
ACD/KOC (pH 5.5): 221.06
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.21
Polar Surface Area: 76 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 198.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-011  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  127.6
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   4.66E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2094
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5458
   Biowin6 (MITI Non-Linear Model):   0.3772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8196
 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):  6.19E-007 Pa (4.64E-009 mm Hg)
  Log Koa (Koawin est  ): 13.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85 
       Octanol/air (Koa) model:  5.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2436 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  5328
      Log Koc:  3.727 

 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 = 1.745 (BCF = 55.57)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.509E+008  hours   (2.296E+007 days)
    Half-Life from Model Lake :  6.01E+009  hours   (2.504E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00315         1.24         1000       
   Water     12.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.433           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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