ChemSpider 2D Image | 1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isoquinolinyl)ethanone | C19H21NO3

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

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID4053643

More details:

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

1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-; 1H-isoquinolin-2-yl)-ethanone
1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isochinolinyl)ethanon [German] [ACD/IUPAC Name]
1-(6,7-Diméthoxy-1-phényl-3,4-dihydro-2(1H)-isoquinoléinyl)éthanone [French] [ACD/IUPAC Name]
1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isoquinolinyl)ethanone [ACD/IUPAC Name]
1-(6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
66040-34-4 [RN]
Ethanone, 1-(3,4-dihydro-6,7-dimethoxy-1-phenyl-2(1H)-isoquinolinyl)- [ACD/Index Name]
1-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
1-(6,7-DIMETHOXY-1-PHENYL-3,4-DIHYDRO-1H-ISO(QUINOLIN-2-YL))-ETHANONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 480.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.7±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.44
ACD/KOC (pH 5.5): 1086.79
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.44
ACD/KOC (pH 7.4): 1086.79
Polar Surface Area: 39 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 270.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  32.68
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2560
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3159
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2730
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8213 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.611E+004
      Log Koc:  4.207 

 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 = 1.561 (BCF = 36.43)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+009  hours   (7.199E+007 days)
    Half-Life from Model Lake : 1.885E+010  hours   (7.853E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       8.49e-006       2.83         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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