ChemSpider 2D Image | Viridin | C20H16O6

Viridin

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID85065
  • defined stereocentres - 3 of 3 defined stereocentres


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

(1S,2S,11bR)-1-Hydroxy-2-methoxy-11b-methyl-1,7,8,11b-tetrahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trion [German] [ACD/IUPAC Name]
(1S,2S,11bR)-1-Hydroxy-2-methoxy-11b-methyl-1,7,8,11b-tetrahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trione [ACD/IUPAC Name]
(1S,2S,11bR)-1-Hydroxy-2-méthoxy-11b-méthyl-1,7,8,11b-tétrahydrocyclopenta[7,8]phénanthro[10,1-bc]furane-3,6,9(2H)-trione [French] [ACD/IUPAC Name]
1b-Hydroxy-2b-methoxy-18-norandrosta-5,8,11,13-tetraeno[6,5,4-bc]furan-3,7,17-trione
221-987-6 [EINECS]
3306-52-3 [RN]
Cyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trione, 1,7,8,11b-tetrahydro-1-hydroxy-2-methoxy-11b-methyl-, (1S,2S,11bR)- [ACD/Index Name]
Viridin
X5KJO207MO
(1S-(1α,2α,11bα))-1,7,8,11b-Tetrahydro-1-hydroxy-2-methoxy-11b-methylcyclopenta(7,8)phenanthro(10,1-bc)furan-3,6,9(2H)-trione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 611.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.5±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 87.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.79
ACD/KOC (pH 5.5): 203.52
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.79
ACD/KOC (pH 7.4): 203.52
Polar Surface Area: 94 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 233.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-013  (Modified Grain method)
    MP  (exp database):  245 dec deg C
    Subcooled liquid VP: 6.4E-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):  29.55
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2510 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -15.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2824
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.1705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2617
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4066
 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):  8.53E-009 Pa (6.4E-011 mm Hg)
  Log Koa (Koawin est  ): 17.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  352 
       Octanol/air (Koa) model:  2.01E+005 
   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 =  75.0471 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 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    :  87.37
      Log Koc:  1.941 

 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 = -0.001 (BCF = 0.9986)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.688E+014  hours   (1.537E+013 days)
    Half-Life from Model Lake : 4.023E+015  hours   (1.676E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       8.71e-007       3.42         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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