ChemSpider 2D Image | (7S,7aS)-9,9-Diethyl-7-methyl-7a,8,9,10-tetrahydro-7H-naphtho[1,2-f]isoindolium | C21H26N

(7S,7aS)-9,9-Diethyl-7-methyl-7a,8,9,10-tetrahydro-7H-naphtho[1,2-f]isoindolium

  • Molecular FormulaC21H26N
  • Average mass292.437 Da
  • Monoisotopic mass292.205963 Da
  • ChemSpider ID5663713

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7S,7aS)-9,9-Diethyl-7-methyl-7a,8,9,10-tetrahydro-7H-naphtho[1,2-f]isoindolium [ACD/IUPAC Name]
(7S,7aS)-9,9-Diethyl-7-methyl-7a,8,9,10-tetrahydro-7H-naphtho[1,2-f]isoindolium [German] [ACD/IUPAC Name]
(7S,7aS)-9,9-Diéthyl-7-méthyl-7a,8,9,10-tétrahydro-7H-naphto[1,2-f]isoindolium [French] [ACD/IUPAC Name]
7H-Naphth[1,2-f]isoindolium, 9,9-diethyl-7a,8,9,10-tetrahydro-7-methyl-, (7S,7aS)- [ACD/Index Name]

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

ZINC04728946 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.63
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.63
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-009 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):  1007
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.3619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0306
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7164
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 13.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  6.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7484 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.324E+005
      Log Koc:  5.801 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+010  hours   (2.219E+009 days)
    Half-Life from Model Lake :  5.81E+011  hours   (2.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000218        0.261        1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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