ChemSpider 2D Image | 2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-benzo[de]isoquinoline-1,3-dione | C22H19NO4

2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID2180264

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
2-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(3,4-Diméthoxyphényl)éthyl]-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-benzo[de]isoquinoline-1,3-dione
112632-96-9 [RN]
2-(3,4-dimethoxyphenethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-(3,4-dimethoxyphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
3-[2-(3,4-dimethoxyphenyl)ethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
326907-60-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15599210 [DBID]
BAS 03353102 [DBID]
EU-0006443 [DBID]
MLS000557757 [DBID]
SMR000177987 [DBID]
ZINC03893601 [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: 549.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.2±27.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 488.28
    ACD/KOC (pH 5.5): 2925.18
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 488.28
    ACD/KOC (pH 7.4): 2925.18
    Polar Surface Area: 56 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 283.0±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.1433
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0959
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0783
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 14.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0388 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6264
      Log Koc:  3.797 

 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 = 2.417 (BCF = 261.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+009  hours   (5.642E+007 days)
    Half-Life from Model Lake : 1.477E+010  hours   (6.155E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0231          3.33         1000       
   Water     9.67            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  3.28            1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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