ChemSpider 2D Image | 11,11-Dimethyl-10-(2-methyl-2-propen-1-yl)-9-azatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene | C17H23N

11,11-Dimethyl-10-(2-methyl-2-propen-1-yl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID2412119

More details:






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

1,4-Ethanoisoquinoline, 1,2,3,4-tetrahydro-9,9-dimethyl-3-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
11,11-Dimethyl-10-(2-methyl-2-propen-1-yl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien [German] [ACD/IUPAC Name]
11,11-Dimethyl-10-(2-methyl-2-propen-1-yl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene [ACD/IUPAC Name]
11,11-Diméthyl-10-(2-méthyl-2-propén-1-yl)-9-azatricyclo[6.2.2.02,7]dodéca-2,4,6-triène [French] [ACD/IUPAC Name]
3,3-dimethyl-9-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalene
1,4-ethanoisoquinoline, 1,2,3,4-tetrahydro-9,9-dimethyl-3-(2-methyl-2-propenyl)-
11,11-dimethyl-10-(2-methyl-2-propenyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene hydrochloride
494865-26-8 [RN]

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

BAS 11039521 [DBID]
TimTec1_002066 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 339.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 161.3±14.7 °C
Index of Refraction: 1.518
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 18.89
Polar Surface Area: 12 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 252.7±3.0 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000374 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):  20.98
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.977E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -4.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6572
   Biowin2 (Non-Linear Model)     :   0.3882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1912
 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):  0.0499 Pa (0.000374 mm Hg)
  Log Koa (Koawin est  ): 8.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4216 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.732E+004
      Log Koc:  4.888 

 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 = 3.004 (BCF = 1009)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      374.4  hours   (15.6 days)
    Half-Life from Model Lake :       4214  hours   (175.6 days)

 Removal In Wastewater Treatment:
    Total removal:              70.80  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.14  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0719          1.98         1000       
   Water     13.2            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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