ChemSpider 2D Image | viridiol | C20H18O6

viridiol

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID4573062
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,2S,3R,11bR)-1,3-Dihydroxy-2-methoxy-11b-methyl-1,2,3,7,8,11b-hexahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-6,9-dion [German] [ACD/IUPAC Name]
(1S,2S,3R,11bR)-1,3-Dihydroxy-2-methoxy-11b-methyl-1,2,3,7,8,11b-hexahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-6,9-dione [ACD/IUPAC Name]
(1S,2S,3R,11bR)-1,3-Dihydroxy-2-méthoxy-11b-méthyl-1,2,3,7,8,11b-hexahydrocyclopenta[7,8]phénanthro[10,1-bc]furane-6,9-dione [French] [ACD/IUPAC Name]
1F736Q9A8D
23820-80-6 [RN]
Cyclopenta[7,8]phenanthro[10,1-bc]furan-6,9-dione, 1,2,3,7,8,11b-hexahydro-1,3-dihydroxy-2-methoxy-11b-methyl-, (1S,2S,3R,11bR)- [ACD/Index Name]
viridiol
1?,3?-dihydroxy-2?-methoxy-18-norandrosta-5,8,11,13-tetraeno[6,5,4-bc]furan-7,17-dione
1β,3β-dihydroxy-2β-methoxy-18-norandrosta-5,8,11,13-tetraeno[6,5,4-bc]furan-7,17-dione
UNII:1F736Q9A8D

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

NSC658706 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 504.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.76
ACD/KOC (pH 5.5): 177.76
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.76
ACD/KOC (pH 7.4): 177.76
Polar Surface Area: 97 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 234.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  5.012
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1239.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4333
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2894
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8489
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 17.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  9.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6366 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 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 = 0.223 (BCF = 1.672)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.888E+013  hours   (3.703E+012 days)
    Half-Life from Model Lake : 9.696E+014  hours   (4.04E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       9.28e-006       1.66         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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