ChemSpider 2D Image | 1′-O-Acetylpaxilline | C29H35NO5

1′-O-Acetylpaxilline

  • Molecular FormulaC29H35NO5
  • Average mass477.592 Da
  • Monoisotopic mass477.251526 Da
  • ChemSpider ID2339244
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

121998-08-1 [RN]
1′-O-Acetylpaxilline
2-[(2R,4bS,6aS,12bS,12cR,14aS)-4b-Hydroxy-12b,12c-dimethyl-3-oxo-3,4b,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanyl acetate [ACD/IUPAC Name]
2-[(2R,4bS,6aS,12bS,12cR,14aS)-4b-Hydroxy-12b,12c-dimethyl-3-oxo-3,4b,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanyl-acetat [German] [ACD/IUPAC Name]
2H-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one, 2-[1-(acetyloxy)-1-methylethyl]-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-12b,12c-dimethyl-, (2R,4bS,6aS,12bS,12cR,14aS)- [ACD/Index Name]
Acétate de 2-[(2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-12b,12c-diméthyl-3-oxo-3,4b,5,6,6a,7,12,12b,12c,13,14,14a-dodécahydro-2H-chroméno[5',6':6,7]indéno[1,2-b]indol-2-yl]-2-propanyle [French] [ACD/IUPAC Name]
1'-O-Acetylpaxilline
2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0âµ,¹â°.0¹â¶,²â´.0¹â·,²²]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.2±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1483.34
ACD/KOC (pH 5.5): 6479.95
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1483.34
ACD/KOC (pH 7.4): 6479.95
Polar Surface Area: 89 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 369.4±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-016  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.09087
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -15.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3272
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6734  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1263
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3147
 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):  2.65E-011 Pa (1.99E-013 mm Hg)
  Log Koa (Koawin est  ): 20.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  5.58E+007 
   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 = 316.1843 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.356 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.034E+004
      Log Koc:  4.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.942 (BCF = 875.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+014  hours   (9.224E+012 days)
    Half-Life from Model Lake : 2.415E+015  hours   (1.006E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       6.87e-005       0.786        1000       
   Water     3.32            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  8.74            3.89e+004    0          
     Persistence Time: 8.85e+003 hr




                    

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