ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl(3,4-dimethylphenyl)methanone | C18H19NO

3,4-Dihydro-2(1H)-isoquinolinyl(3,4-dimethylphenyl)methanone

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID678565

More details:






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

(3,4-Dihydro-1H-isoquinolin-2-yl)-(3,4-dimethyl-phenyl)-methanone
3,4-Dihydro-2(1H)-isochinolinyl(3,4-dimethylphenyl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl(3,4-diméthylphényl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl(3,4-dimethylphenyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)(3,4-dimethylphenyl)- [ACD/Index Name]
2-(3,4-dimethylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
2-[(3,4-dimethylphenyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
3,4-dihydro-1H-isoquinolin-2-yl-(3,4-dimethylphenyl)methanone
3,4-dihydroisoquinolin-2(1H)-yl(3,4-dimethylphenyl)methanone
3,4-dimethylphenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841293 [DBID]
BAS 00784318 [DBID]
ZINC00265820 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 463.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 220.6±19.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 987.16
    ACD/KOC (pH 5.5): 4841.53
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 987.16
    ACD/KOC (pH 7.4): 4841.53
    Polar Surface Area: 20 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 236.9±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) =  3.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  401.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
        Subcooled liquid VP: 7.72E-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):  7.967
           log Kow used: 3.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4351 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.11E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.714E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.97  (KowWin est)
      Log Kaw used:  -7.680  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.650
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9954
       Biowin2 (Non-Linear Model)     :   0.9750
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3340  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0981
       Biowin6 (MITI Non-Linear Model):   0.0570
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3925
     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):  0.00103 Pa (7.72E-006 mm Hg)
      Log Koa (Koawin est  ): 11.650
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00291 
           Octanol/air (Koa) model:  0.11 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0952 
           Mackay model           :  0.189 
           Octanol/air (Koa) model:  0.898 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.5515 E-12 cm3/molecule-sec
          Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.512 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.018E+004
          Log Koc:  4.305 
    
     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 = 2.354 (BCF = 225.7)
           log Kow used: 3.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.866E+006  hours   (7.777E+004 days)
        Half-Life from Model Lake : 2.036E+007  hours   (8.484E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.71  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.40  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       0.0041          7.02         1000       
       Water     11.1            900          1000       
       Soil      86.5            1.8e+003     1000       
       Sediment  2.43            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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