ChemSpider 2D Image | 2-[2-(Chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]-1,3-cyclohexanedione | C19H22ClNO5

2-[2-(Chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]-1,3-cyclohexanedione

  • Molecular FormulaC19H22ClNO5
  • Average mass379.835 Da
  • Monoisotopic mass379.118652 Da
  • ChemSpider ID2653283

More details:

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

1,3-Cyclohexanedione, 2-[2-(2-chloroacetyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]- [ACD/Index Name]
2-[2-(2-Chloroacétyl)-6,7-diméthoxy-1,2,3,4-tétrahydro-1-isoquinoléinyl]-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[2-(2-Chloro-acetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl]-cyclohexane-1,3-dione
2-[2-(Chloracetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isochinolinyl]-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[2-(Chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[2-(Chloroacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione
2-[2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexane-1,3-dione
369603-27-0 [RN]

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

MLS000587463 [DBID]
SMR000211451 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.3±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 2.65
    ACD/KOC (pH 5.5): 44.94
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.38
    Polar Surface Area: 73 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 291.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-011  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  112.5
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9976
   Biowin2 (Non-Linear Model)     :   0.9322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8963  (months      )
   Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0275
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  4.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1342 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.9
      Log Koc:  2.434 

 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 = 0.706 (BCF = 5.078)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+015  hours   (5.179E+013 days)
    Half-Life from Model Lake : 1.356E+016  hours   (5.65E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.16e-009       2.21         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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