ChemSpider 2D Image | 11-Deacetoxywortmannin | C21H22O6

11-Deacetoxywortmannin

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID148100

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,6bR,9aS,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-1,6b,7,8,9a,10,11,11b-octahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-3,6,9-trion [German] [ACD/IUPAC Name]
(1S,6bR,9aS,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-1,6b,7,8,9a,10,11,11b-octahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromene-3,6,9-trione [ACD/IUPAC Name]
(1S,6bR,9aS,11bR)-1-(Méthoxyméthyl)-9a,11b-diméthyl-1,6b,7,8,9a,10,11,11b-octahydro-3H-furo[4,3,2-de]indéno[4,5-h]isochromène-3,6,9-trione [French] [ACD/IUPAC Name]
11-Deacetoxywortmannin
31652-69-4 [RN]
3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11bR)- [ACD/Index Name]
(3aS,5bR,6S,11bR)-6-Methoxymethyl-3a,5b-dimethyl-1,2,3a,4,5,5b,6,11b-octahydro-7,10-dioxa-cyclopenta[j]acephenanthrylene-3,8,11-trione
11-Desacetoxywortmannin
2-Oxaandrosta-5,8-dieno(6,5,4-bc)furan-3,7,17-trione, 1-(methoxymethyl)-
3H-Furo(4,3,2-de)indeno(4,5-h)(2)benzopyran-3,6,9-trione, 1,6b-α,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a-β,11b-β-dimethyl-

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

ULH6669QAN [DBID]
BRN 1408198 [DBID]
UNII:ULH6669QAN [DBID]
UNII-ULH6669QAN [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.4±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.69
ACD/KOC (pH 5.5): 202.33
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.69
ACD/KOC (pH 7.4): 202.33
Polar Surface Area: 83 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 272.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  275
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0438
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0430  (months      )
   Biowin4 (Primary Survey Model) :   3.1812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4888
   Biowin6 (MITI Non-Linear Model):   0.1122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4109
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 12.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  0.955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4039 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.7
      Log Koc:  2.380 

 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 = -0.432 (BCF = 0.3698)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.513E+009  hours   (2.714E+008 days)
    Half-Life from Model Lake : 7.106E+010  hours   (2.961E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000115        1.66         1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement