ChemSpider 2D Image | (3beta,22S,23R)-28-Acetyl-3-hydroxy-17,23-epoxyveratraman-11-one | C29H41NO4

(3β,22S,23R)-28-Acetyl-3-hydroxy-17,23-epoxyveratraman-11-one

  • Molecular FormulaC29H41NO4
  • Average mass467.640 Da
  • Monoisotopic mass467.303558 Da
  • ChemSpider ID146630

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,22S,23R)-28-Acetyl-3-hydroxy-17,23-epoxyveratraman-11-one [ACD/IUPAC Name]
(3β,22S,23R)-28-Acétyl-3-hydroxy-17,23-époxyvératraman-11-one [French] [ACD/IUPAC Name]
(3β,22S,23R)-28-Acetyl-3-hydroxy-17,23-epoxyveratrumaman-11-on [German] [ACD/IUPAC Name]
Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one, 4'-acetyl-2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (3S,3'R,3a'S,6'S,6aS,6bS, 7a'R,9R,11aS,11bR)- [ACD/Index Name]
17009-03-9 [RN]
JERVINE, N-ACETYL-
N-Acetyljervine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 966.63
ACD/KOC (pH 5.5): 4769.16
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 966.69
ACD/KOC (pH 7.4): 4769.45
Polar Surface Area: 67 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 385.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-015  (Modified Grain method)
    Subcooled liquid VP: 9.4E-013 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):  1.11
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.888 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 :   4.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -15.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1854
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8161  (months      )
   Biowin4 (Primary Survey Model) :   3.1691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0325
 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):  1.25E-010 Pa (9.4E-013 mm Hg)
  Log Koa (Koawin est  ): 19.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+004 
       Octanol/air (Koa) model:  4.1E+006 
   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 = 266.7863 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.866 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.21E+004
      Log Koc:  4.083 

 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 = 2.019 (BCF = 104.6)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+014  hours   (1.064E+013 days)
    Half-Life from Model Lake : 2.785E+015  hours   (1.16E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       3.75e-005       0.634        1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.85            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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