ChemSpider 2D Image | (3aS,3bR,9bS,11aS)-2-Chloro-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-naphtho[2,1-e]isoindol-1-one | C18H22ClNO2

(3aS,3bR,9bS,11aS)-2-Chloro-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-naphtho[2,1-e]isoindol-1-one

  • Molecular FormulaC18H22ClNO2
  • Average mass319.826 Da
  • Monoisotopic mass319.133911 Da
  • ChemSpider ID169204

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,3bR,9bS,11aS)-2-Chlor-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-naphtho[2,1-e]isoindol-1-on [German] [ACD/IUPAC Name]
(3aS,3bR,9bS,11aS)-2-Chloro-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-naphtho[2,1-e]isoindol-1-one [ACD/IUPAC Name]
(3aS,3bR,9bS,11aS)-2-Chloro-7-méthoxy-11a-méthyl-2,3,3a,3b,4,5,9b,10,11,11a-décahydro-1H-naphto[2,1-e]isoindol-1-one [French] [ACD/IUPAC Name]
1H-Naphth[2,1-e]isoindol-1-one, 2-chloro-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-7-methoxy-11a-methyl-, (3aS,3bR,9bS,11aS)- [ACD/Index Name]
114462-28-1 [RN]
N-Chloro-3-methoxy-16-aza-1,3,5(10)-estratrien-17-one
NCMEO

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.3±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.51
ACD/KOC (pH 5.5): 2264.72
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.51
ACD/KOC (pH 7.4): 2264.72
Polar Surface Area: 30 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 252.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  23.49
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8612 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6526
   Biowin2 (Non-Linear Model)     :   0.5365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0724  (months      )
   Biowin4 (Primary Survey Model) :   3.1729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0873
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3699
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 10.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0021 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.469E+004
      Log Koc:  4.650 

 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 = 1.646 (BCF = 44.23)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.755E+005  hours   (2.815E+004 days)
    Half-Life from Model Lake :  7.37E+006  hours   (3.071E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0102          2.42         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.317           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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