ChemSpider 2D Image | 1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isoquinolinyl)-2,2-dimethyl-1-propanone | C22H27NO3

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

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID2211294

More details:

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

1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isochinolinyl)-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-(6,7-Diméthoxy-1-phényl-3,4-dihydro-2(1H)-isoquinoléinyl)-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isoquinolinyl)-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-Propanone, 1-(3,4-dihydro-6,7-dimethoxy-1-phenyl-2(1H)-isoquinolinyl)-2,2-dimethyl- [ACD/Index Name]
1-(6,7-dimethoxy-1-phenyl(2-1,2,3,4-tetrahydroisoquinolyl))-2,2-dimethylpropan-1-one
1-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2,2-dimethylpropan-1-one
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
1-(6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)-2,2-dimethylpropan-1-one
2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
514793-03-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3254/0138314 [DBID]
ChemDiv3_005820 [DBID]
EU-0016812 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.0±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1721.38
ACD/KOC (pH 5.5): 7208.38
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1721.38
ACD/KOC (pH 7.4): 7208.38
Polar Surface Area: 39 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 320.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.31E-007 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):  1.258
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0521
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9826  (months      )
   Biowin4 (Primary Survey Model) :   3.4804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2591
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7664
 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):  4.41E-005 Pa (3.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.068 
       Octanol/air (Koa) model:  85.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3105 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.097E+004
      Log Koc:  4.851 

 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 = 2.610 (BCF = 407.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.863E+008  hours   (3.276E+007 days)
    Half-Life from Model Lake : 8.577E+009  hours   (3.574E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2.78e-005       2.78         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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