ChemSpider 2D Image | (6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1~2,6~.0~1,11~.0~3,9~.0~14,18~]icos-19-yl benzoate | C29H37NO6

(6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yl benzoate

  • Molecular FormulaC29H37NO6
  • Average mass495.607 Da
  • Monoisotopic mass495.262085 Da
  • ChemSpider ID4589194

  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

(6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yl benzoate [ACD/IUPAC Name]
(6S,9S,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (6S,9S,14R,17S,18R,19S)-12-éthyl-9-hydroxy-17-méthoxy-14-méthyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yle [French] [ACD/IUPAC Name]
6-Benzoylheteratisine
6-O-Benzoylheteratisine
8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-α,6-β,6a-α,7-β,7a-α,10-β,12a-α,13-α,13a-β,14S*,15R*))-
99759-48-5 [RN]
Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1α,6β)-
Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-α,6-β)-
Heteratisine 6-benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 16.29
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 87.62
ACD/KOC (pH 7.4): 677.66
Polar Surface Area: 85 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 373.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  106.9
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9821 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.381E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1164
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5065  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3543
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0312
 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):  4.97E-011 Pa (3.73E-013 mm Hg)
  Log Koa (Koawin est  ): 17.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+004 
       Octanol/air (Koa) model:  7.57E+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 = 174.2453 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.104E+004
      Log Koc:  4.043 

 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 = 0.979 (BCF = 9.526)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+014  hours   (4.526E+012 days)
    Half-Life from Model Lake : 1.185E+015  hours   (4.937E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000189        1.47         1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 3.53e+003 hr

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