ChemSpider 2D Image | MFCD00231222 | C17H17NO2

MFCD00231222

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID2787489

More details:






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

6-(Benzyloxy)-7-methoxy-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
6-(Benzyloxy)-7-méthoxy-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
6-(Benzyloxy)-7-methoxy-3,4-dihydroisoquinoline [ACD/IUPAC Name]
68360-22-5 [RN]
6-Benzyloxy-7-methoxy-3,4-dihydro-isoquinoline
Isoquinoline, 3,4-dihydro-7-methoxy-6-(phenylmethoxy)- [ACD/Index Name]
MFCD00231222
6-​benzyloxy-​7-​methoxy-​3,​4-​dihydro-​isoquinoline
6-benzyloxy-7-methoxy-3,4-dihydroisoquinoline
7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 432.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 173.6±21.2 °C
    Index of Refraction: 1.578
    Molar Refractivity: 78.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 112.23
    ACD/KOC (pH 5.5): 763.33
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 305.46
    ACD/KOC (pH 7.4): 2077.51
    Polar Surface Area: 31 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 237.6±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) =  4.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  379.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
        Subcooled liquid VP: 2.57E-005 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):  1.875
           log Kow used: 4.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.093953 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.38E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.377E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.69  (KowWin est)
      Log Kaw used:  -5.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.348
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0669
       Biowin2 (Non-Linear Model)     :   0.9977
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2638
       Biowin6 (MITI Non-Linear Model):   0.1921
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4467
     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):  0.00343 Pa (2.57E-005 mm Hg)
      Log Koa (Koawin est  ): 10.348
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000875 
           Octanol/air (Koa) model:  0.00547 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0307 
           Mackay model           :  0.0655 
           Octanol/air (Koa) model:  0.304 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.2308 E-12 cm3/molecule-sec
          Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.802 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0481 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.823E+004
          Log Koc:  4.582 
    
     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 = 2.910 (BCF = 813)
           log Kow used: 4.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.779E+004  hours   (741.5 days)
        Half-Life from Model Lake : 1.943E+005  hours   (8094 days)
    
     Removal In Wastewater Treatment:
        Total removal:              65.52  percent
        Total biodegradation:        0.59  percent
        Total sludge adsorption:    64.93  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       0.0954          3.6          1000       
       Water     12.9            900          1000       
       Soil      72.2            1.8e+003     1000       
       Sediment  14.8            8.1e+003     0          
         Persistence Time: 1.4e+003 hr
    
    
    
    
                        

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