ChemSpider 2D Image | (6S)-6-(4-Chlorophenyl)-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinolin-7-ium | C17H17ClNO2

(6S)-6-(4-Chlorophenyl)-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinolin-7-ium

  • Molecular FormulaC17H17ClNO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5303491

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-6-(4-Chlorophényl)-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoléin-7-ium [French] [ACD/IUPAC Name]
(6S)-6-(4-Chlorophenyl)-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinolin-7-ium [ACD/IUPAC Name]
(6S)-6-(4-Chlorphenyl)-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isochinolin-7-ium [German] [ACD/IUPAC Name]
1,4-Dioxino[2,3-g]isoquinolinium, 6-(4-chlorophenyl)-2,3,6,7,8,9-hexahydro-, (6S)- [ACD/Index Name]

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

ZINC00140503 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  832.4
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4140
   Biowin2 (Non-Linear Model)     :   0.0573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2063  (months      )
   Biowin4 (Primary Survey Model) :   3.2877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4895
 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):  0.001 Pa (7.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.0429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0978 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5410 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7371
      Log Koc:  3.868 

 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 = 1.248 (BCF = 17.7)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+007  hours   (8.937E+005 days)
    Half-Life from Model Lake :  2.34E+008  hours   (9.749E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000306        2.36         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement