ChemSpider 2D Image | (4aS,4bR,10bS,12aS)-2-Chloro-8-methoxy-12a-methyl-1,4,4a,4b,5,6,10b,11,12,12a-decahydronaphtho[2,1-f]isoquinolin-3(2H)-one | C19H24ClNO2

(4aS,4bR,10bS,12aS)-2-Chloro-8-methoxy-12a-methyl-1,4,4a,4b,5,6,10b,11,12,12a-decahydronaphtho[2,1-f]isoquinolin-3(2H)-one

  • Molecular FormulaC19H24ClNO2
  • Average mass333.852 Da
  • Monoisotopic mass333.149567 Da
  • ChemSpider ID2340290

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aS,4bR,10bS,12aS)-2-Chlor-8-methoxy-12a-methyl-1,4,4a,4b,5,6,10b,11,12,12a-decahydronaphtho[2,1-f]isochinolin-3(2H)-on [German] [ACD/IUPAC Name]
(4aS,4bR,10bS,12aS)-2-Chloro-8-methoxy-12a-methyl-1,4,4a,4b,5,6,10b,11,12,12a-decahydronaphtho[2,1-f]isoquinolin-3(2H)-one [ACD/IUPAC Name]
(4aS,4bR,10bS,12aS)-2-Chloro-8-méthoxy-12a-méthyl-1,4,4a,4b,5,6,10b,11,12,12a-décahydronaphto[2,1-f]isoquinoléin-3(2H)-one [French] [ACD/IUPAC Name]
Naphth[2,1-f]isoquinolin-3(2H)-one, 2-chloro-1,4,4a,4b,5,6,10b,11,12,12a-decahydro-8-methoxy-12a-methyl-, (4aS,4bR,10bS,12aS)- [ACD/Index Name]
119111-52-3 [RN]
17-Aza-D-homoestra-1,3,5(10)-trien-16-one, 17-chloro-3-methoxy-
N-Chloro-3-methoxy-17-azahomo-1,3,5(10)-estratrien-16-one
Ncmaeo

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1099.51
ACD/KOC (pH 5.5): 5229.87
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1099.51
ACD/KOC (pH 7.4): 5229.87
Polar Surface Area: 30 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 268.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.77E-007 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):  7.38
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6459
   Biowin2 (Non-Linear Model)     :   0.4868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.1527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0653
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4899
 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):  0.00013 Pa (9.77E-007 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2497 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.976E+004
      Log Koc:  4.902 

 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 = 2.024 (BCF = 105.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.193E+005  hours   (2.164E+004 days)
    Half-Life from Model Lake : 5.665E+006  hours   (2.361E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0157          2.35         1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.985           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

Click to predict properties on the Chemicalize site


Advertisement