ChemSpider 2D Image | 2-Chloro-1-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]ethanone | C22H26ClNO5

2-Chloro-1-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]ethanone

  • Molecular FormulaC22H26ClNO5
  • Average mass419.898 Da
  • Monoisotopic mass419.149963 Da
  • ChemSpider ID3460535

More details:

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

2-Chlor-1-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl]ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-[1-(3,4-diméthoxybenzyl)-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl]éthanone [French] [ACD/IUPAC Name]
2-Chloro-1-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]ethanone [ACD/IUPAC Name]
2-chloro-1-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl]ethanone
Ethanone, 2-chloro-1-[1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]- [ACD/Index Name]
2-(chloroacetyl)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
2-chloro-1-[(1S)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl]ethanone
2-chloro-1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
2-chloro-1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
2-chloro-1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.57
    ACD/KOC (pH 5.5): 1389.41
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 172.57
    ACD/KOC (pH 7.4): 1389.41
    Polar Surface Area: 57 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 344.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  1.747
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2834
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6617  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3623
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1343
 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):  9.17E-007 Pa (6.88E-009 mm Hg)
  Log Koa (Koawin est  ): 17.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  2.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2180 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.621E+005
      Log Koc:  5.750 

 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 = 2.113 (BCF = 129.8)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+012  hours   (5.106E+010 days)
    Half-Life from Model Lake : 1.337E+013  hours   (5.57E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       3.28e-007       1.87         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

    Click to predict properties on the Chemicalize site


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