ChemSpider 2D Image | 6-(1-Methyl-3-phenyl-5,6,7,8-tetrahydro-2-isoquinoliniumyl)hexanoate | C22H27NO2

6-(1-Methyl-3-phenyl-5,6,7,8-tetrahydro-2-isoquinoliniumyl)hexanoate

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID3860517

More details:

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

6-(1-Methyl-3-phenyl-5,6,7,8-tetrahydro-2-isochinoliniumyl)hexanoat [German] [ACD/IUPAC Name]
6-(1-Méthyl-3-phényl-5,6,7,8-tétrahydro-2-isoquinoléiniumyl)hexanoate [French] [ACD/IUPAC Name]
6-(1-Methyl-3-phenyl-5,6,7,8-tetrahydro-2-isoquinoliniumyl)hexanoate [ACD/IUPAC Name]
Isoquinolinium, 2-(5-carboxypentyl)-5,6,7,8-tetrahydro-1-methyl-3-phenyl-, inner salt [ACD/Index Name]
6-(1-methyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoate
6-(1-methyl-3-phenyl-5,6,7,8-tetrahydroisoquinolinium-2-yl)hexanoate

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

ZINC05157459 [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: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 48.49
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 54.03
    Polar Surface Area: 44 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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-008 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):  0.02569
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.385E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -7.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9512
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0570
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4966 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.19E+005
      Log Koc:  5.340 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.861E+006  hours   (1.609E+005 days)
    Half-Life from Model Lake : 4.212E+007  hours   (1.755E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.0242          12.5         1000       
   Water     1.92            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 3.78e+003 hr

    Click to predict properties on the Chemicalize site


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