ChemSpider 2D Image | (6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)(1,2,3,4-tetrahydro-9-acridinyl)methanone | C25H26N2O3

(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)(1,2,3,4-tetrahydro-9-acridinyl)methanone

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID1441239

More details:

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

(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)(1,2,3,4-tetrahydro-9-acridinyl)methanon [German] [ACD/IUPAC Name]
(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)(1,2,3,4-tétrahydro-9-acridinyl)méthanone [French] [ACD/IUPAC Name]
(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)(1,2,3,4-tetrahydro-9-acridinyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)(1,2,3,4-tetrahydro-9-acridinyl)- [ACD/Index Name]
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,2,3,4-tetrahydroacridin-9-yl)methanone
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(1,2,3,4-tetrahydroacridin-9-yl)methanone
883952-92-9 [RN]

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

ZINC02227057 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 643.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 343.0±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 730.48
    ACD/KOC (pH 5.5): 3657.28
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 915.11
    ACD/KOC (pH 7.4): 4581.66
    Polar Surface Area: 52 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 326.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-009 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):  0.3285
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.948E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1939
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9147  (months      )
   Biowin4 (Primary Survey Model) :   3.4211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0817
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8402
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 18.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  1.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5512 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.009E+005
      Log Koc:  5.700 

 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 = 2.865 (BCF = 733.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.636E+012  hours   (2.765E+011 days)
    Half-Life from Model Lake :  7.24E+013  hours   (3.016E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       9.66e-007       2.34         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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