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

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

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID2106552

More details:

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

1-[6,7-Dimethoxy-1-(4-nitro-phenyl); -3,4-dihydro-1H-isoquinolin-2-yl]-e; thanone
1-[6,7-Dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-2(1H)-isochinolinyl]ethanon [German] [ACD/IUPAC Name]
1-[6,7-Diméthoxy-1-(4-nitrophényl)-3,4-dihydro-2(1H)-isoquinoléinyl]éthanone [French] [ACD/IUPAC Name]
1-[6,7-Dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-2(1H)-isoquinolinyl]ethanone [ACD/IUPAC Name]
1-[6,7-Dimethoxy-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethanone
Ethanone, 1-[3,4-dihydro-6,7-dimethoxy-1-(4-nitrophenyl)-2(1H)-isoquinolinyl]- [ACD/Index Name]
1-(6,7-Dimethoxy-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
1-[6,7-Dimethoxy-1-(4-nitro-phenyl)
1-[6,7-Dimethoxy-1-(4-nitro-phenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-ethanone
2-acetyl-6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.5±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.41
ACD/KOC (pH 5.5): 1015.75
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.41
ACD/KOC (pH 7.4): 1015.75
Polar Surface Area: 85 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 282.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-010  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  10.26
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0814 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]:  2.701E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9967  (months      )
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0138
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6098
 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):  6.8E-006 Pa (5.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7735 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.857E+004
      Log Koc:  4.269 

 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 = 1.421 (BCF = 26.37)
       log Kow used: 2.75 (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:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.13e-007       2.96         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement