ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-propanone | C20H21Cl2NO4

2-(2,4-Dichlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-propanone

  • Molecular FormulaC20H21Cl2NO4
  • Average mass410.291 Da
  • Monoisotopic mass409.084778 Da
  • ChemSpider ID4076651

More details:

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

1-Propanone, 2-(2,4-dichlorophenoxy)-1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)- [ACD/Index Name]
2-(2,4-Dichlorophénoxy)-1-(6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-1-propanone [French] [ACD/IUPAC Name]
2-(2,4-Dichlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-propanone [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-1-propanon [German] [ACD/IUPAC Name]
2-(2,4-dichlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
2-(2,4-dichlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
883951-94-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.4±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1808.15
    ACD/KOC (pH 5.5): 7466.65
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1808.15
    ACD/KOC (pH 7.4): 7466.65
    Polar Surface Area: 48 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 315.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-010  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.6195
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.9595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5758  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1331
 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):  6.15E-006 Pa (4.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8985 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.408E+005
      Log Koc:  5.149 

 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 = 2.573 (BCF = 374.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.188E+009  hours   (2.995E+008 days)
    Half-Life from Model Lake : 7.841E+010  hours   (3.267E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       7.41e-006       2.73         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

    Click to predict properties on the Chemicalize site


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