ChemSpider 2D Image | (4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chloro-4a,6a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydro-2H-indeno[4,5-h]isoquinolin-7-yl acetate | C22H28ClNO4

(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chloro-4a,6a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydro-2H-indeno[4,5-h]isoquinolin-7-yl acetate

  • Molecular FormulaC22H28ClNO4
  • Average mass405.915 Da
  • Monoisotopic mass405.170685 Da
  • ChemSpider ID114146

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chlor-4a,6a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydro-2H-indeno[4,5-h]isochinolin-7-yl-acetat [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chloro-4a,6a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydro-2H-indeno[4,5-h]isoquinolin-7-yl acetate [ACD/IUPAC Name]
2H-Indeno[4,5-h]isoquinolin-2-one, 7-acetyl-7-(acetyloxy)-11-chloro-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydro-4a,6a-dimethyl-, (4aR,4bS,6aS,7R,9aS,9bR)- [ACD/Index Name]
Acétate de (4aR,4bS,6aS,7R,9aS,9bR)-7-acétyl-11-chloro-4a,6a-diméthyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodécahydro-2H-indéno[4,5-h]isoquinoléin-7-yle [French] [ACD/IUPAC Name]
105165-23-9 [RN]
17-Acetoxy-6-chloro-2-azapregna-4,6-diene-3,20-dione
2-Azachlormadinone acetate
2H-Indeno[4,5-h]isoquinolin-2-one,7-acetyl-7-(acetyloxy)-11-chloro-3,4,4a,4b,5,6,6a,7,8,9,9a,9b-dodecahydro-4a,6a-dimethyl-,(4aR,4bS,6aS,7R,9aS,9bR)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.6±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.25
ACD/KOC (pH 5.5): 759.72
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.25
ACD/KOC (pH 7.4): 759.72
Polar Surface Area: 72 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 319.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  13.76
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -11.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2823
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4465
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9162
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2523 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.174E+004
      Log Koc:  4.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.384 (BCF = 24.18)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.617E+009  hours   (2.341E+008 days)
    Half-Life from Model Lake : 6.128E+010  hours   (2.553E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       6.72e-005       4.91         1000       
   Water     9.39            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 5.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement