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ChemSpider 2D Image | (6,7-Dimethoxy-3,4-dihydro-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanone | C20H21NO5

(6,7-Dimethoxy-3,4-dihydro-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanone

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1073391

More details:






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

(6,7-Dimethoxy-3,4-dihydro-1-isochinolinyl)(3,4-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(6,7-Diméthoxy-3,4-dihydro-1-isoquinoléinyl)(3,4-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(6,7-Dimethoxy-3,4-dihydro-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-6,7-dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)- [ACD/Index Name]
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanone
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone
(6,7-Dimethoxy-3,4-dihydro-isoquinolin-1-yl)-(3,4-dimethoxy-phenyl)-methanone
1-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
1-[(3,4-dimethoxyphenyl)carbonyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
20345-69-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0086387 [DBID]
ZERO/001755 [DBID]
ZINC01097261 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 224.5±27.3 °C
    Index of Refraction: 1.567
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.03
    ACD/KOC (pH 5.5): 869.16
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.09
    ACD/KOC (pH 7.4): 879.36
    Polar Surface Area: 66 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 293.4±7.0 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) =  4.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
        Subcooled liquid VP: 2.72E-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):  1.695
           log Kow used: 4.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1364 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.20E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.258E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.13  (KowWin est)
      Log Kaw used:  -9.596  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.726
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1675
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0840  (months      )
       Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5603
       Biowin6 (MITI Non-Linear Model):   0.3059
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1190
     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):  3.63E-005 Pa (2.72E-007 mm Hg)
      Log Koa (Koawin est  ): 13.726
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0827 
           Octanol/air (Koa) model:  13.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.749 
           Mackay model           :  0.869 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.0225 E-12 cm3/molecule-sec
          Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.645 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.316E+004
          Log Koc:  4.800 
    
     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 = 2.483 (BCF = 304.1)
           log Kow used: 4.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.78E+008  hours   (7.418E+006 days)
        Half-Life from Model Lake : 1.942E+009  hours   (8.092E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              36.33  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    35.96  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       0.000148        3.29         1000       
       Water     8.33            1.44e+003    1000       
       Soil      88.3            2.88e+003    1000       
       Sediment  3.42            1.3e+004     0          
         Persistence Time: 2.95e+003 hr
    
    
    
    
                        

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