ChemSpider 2D Image | 1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-(4-nitrophenyl)ethanone | C19H20N2O5

1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-(4-nitrophenyl)ethanone

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID8265133

More details:

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

1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-2-(4-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
1-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-2-(4-nitrophényl)éthanone [French] [ACD/IUPAC Name]
1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-(4-nitrophenyl)ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-2-(4-nitrophenyl)- [ACD/Index Name]
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-(4-nitrophenyl)ethanone
6,7-dimethoxy-2-[(4-nitrophenyl)acetyl]-1,2,3,4-tetrahydroisoquinoline
82924-82-1 [RN]
isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[(4-nitrophenyl)acetyl]
isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[(4-nitrophenyl)acetyl]-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.3±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 111.75
    ACD/KOC (pH 5.5): 1017.98
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 111.75
    ACD/KOC (pH 7.4): 1017.99
    Polar Surface Area: 85 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 279.1±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  8.875
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8562
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9219  (months      )
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6925
 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):  5.59E-006 Pa (4.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  1.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9655 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.988E+004
      Log Koc:  4.299 

 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 = 1.478 (BCF = 30.04)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+011  hours   (1.951E+010 days)
    Half-Life from Model Lake : 5.109E+012  hours   (2.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.73e-007       3.06         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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