ChemSpider 2D Image | Deacetylnimbin | C28H34O8

Deacetylnimbin

  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID8680885

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-Furyl)-5-hydroxy-10-(2-méthoxy-2-oxoéthyl)-1,6,9a,10a-tétraméthyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-décahydro-2H-cyclopenta[b]naphto[2,3-d]furane-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
18609-16-0 [RN]
2H-Cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aR,4aS,5R,5aR,6R, 9aR,10S,10aR)- [ACD/Index Name]
2H-cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-
6-deacetylnimbin
Deacetylnimbin
Methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-furyl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carbo xylate [ACD/IUPAC Name]
Methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-furyl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate
Methyl-(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-furyl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carbo xylat [German] [ACD/IUPAC Name]
[18609-16-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08382509 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.89
ACD/KOC (pH 5.5): 2889.13
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.89
ACD/KOC (pH 7.4): 2889.13
Polar Surface Area: 112 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 385.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-014  (Modified Grain method)
    Subcooled liquid VP: 7.38E-012 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):  28.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.496E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -15.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1796
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7954  (months      )
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5606
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2282
 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):  9.84E-010 Pa (7.38E-012 mm Hg)
  Log Koa (Koawin est  ): 17.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+003 
       Octanol/air (Koa) model:  5.45E+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 = 311.7949 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.699 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.900002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.563 Min
   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    :  481.2
      Log Koc:  2.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.942E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.131  years  
  Kb Half-Life at pH 7:      11.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.029 (BCF = 10.69)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.67E+013  hours   (2.779E+012 days)
    Half-Life from Model Lake : 7.276E+014  hours   (3.032E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.33e-005       0.225        1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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