ChemSpider 2D Image | CHEMBRDG-BB 5262466 | C17H17NO2

CHEMBRDG-BB 5262466

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID657065

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

333357-96-3 [RN]
4-((3,4-Dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid
4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)benzoesäure [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(3,4-dihydro-2(1H)-isoquinoléinylméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]- [ACD/Index Name]
CHEMBRDG-BB 5262466
MFCD00976439 [MDL number]
4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-benzoic acid
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00794487 [DBID]
ZINC00201330 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 435.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 217.2±25.4 °C
    Index of Refraction: 1.635
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 7.63
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.11
    Polar Surface Area: 41 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 218.2±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) =  3.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  419.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.28E-008  (Modified Grain method)
        Subcooled liquid VP: 2.79E-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):  17.66
           log Kow used: 3.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20.948 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.33E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.649E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.55  (KowWin est)
      Log Kaw used:  -10.021  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.571
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6465
       Biowin2 (Non-Linear Model)     :   0.4973
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1133  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1274
       Biowin6 (MITI Non-Linear Model):   0.0594
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9931
     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):  0.000372 Pa (2.79E-006 mm Hg)
      Log Koa (Koawin est  ): 13.571
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00806 
           Octanol/air (Koa) model:  9.14 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.226 
           Mackay model           :  0.392 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 103.4221 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.241 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4657
          Log Koc:  3.668 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 3.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.108E+008  hours   (1.712E+007 days)
        Half-Life from Model Lake : 4.482E+009  hours   (1.867E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.22  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    14.03  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       2.37e-005       2.48         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.94            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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