ChemSpider 2D Image | 18-Norpicras-2-en-1-one, 11,13-dihydroxy-2,12,16-trimethoxy-, (11alpha,12beta,16beta)- | C22H34O7

18-Norpicras-2-en-1-one, 11,13-dihydroxy-2,12,16-trimethoxy-, (11α,12β,16β)-

  • Molecular FormulaC22H34O7
  • Average mass410.501 Da
  • Monoisotopic mass410.230438 Da
  • ChemSpider ID170462
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,2R,3S,3aR,5S,6aR,7aR,11aS,11bS,11cR)-1,3-Dihydroxy-2,5,10-trimethoxy-3,11a,11c-trimethyl-2,3,3a,4,5,6a,7,7a,8,11a,11b,11c-dodecahydrodibenzo[de,g]chromen-11(1H)-on [German] [ACD/IUPAC Name]
(1S,2R,3S,3aR,5S,6aR,7aR,11aS,11bS,11cR)-1,3-Dihydroxy-2,5,10-trimethoxy-3,11a,11c-trimethyl-2,3,3a,4,5,6a,7,7a,8,11a,11b,11c-dodecahydrodibenzo[de,g]chromen-11(1H)-one [ACD/IUPAC Name]
(1S,2R,3S,3aR,5S,6aR,7aR,11aS,11bS,11cR)-1,3-Dihydroxy-2,5,10-triméthoxy-3,11a,11c-triméthyl-2,3,3a,4,5,6a,7,7a,8,11a,11b,11c-dodécahydrodibenzo[de,g]chromén-11(1H)-one [French] [ACD/IUPAC Name]
18-Norpicras-2-en-1-one, 11,13-dihydroxy-2,12,16-trimethoxy-, (11α,12β,16β)-
Phenanthro[10,1-bc]pyran-11(1H)-one, 2,3,3a,4,5,6a,7,7a,8,11a,11b,11c-dodecahydro-1,3-dihydroxy-2,5,10-trimethoxy-3,11a,11c-trimethyl-, (1S,2R,3S,3aR,5S,6aR,7aR,11aS,11bS,11cR)- [ACD/Index Name]
126149-71-1 [RN]
Javanicin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 550.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 185.6±23.6 °C
Index of Refraction: 1.553
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 123.57
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.87
ACD/KOC (pH 7.4): 123.57
Polar Surface Area: 94 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 329.3±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  315.9
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2236
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7584  (months      )
   Biowin4 (Primary Survey Model) :   2.8634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0896
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 15.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  1.32E+003 
   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 = 235.8994 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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 = 0.131 (BCF = 1.351)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+013  hours   (9.02E+011 days)
    Half-Life from Model Lake : 2.361E+014  hours   (9.839E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.75e-006       0.888        1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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