ChemSpider 2D Image | Benzyl-(3S)-1,2,3,4-tetrahydroisochinolin-3-carboxylat | C17H17NO2

Benzyl-(3S)-1,2,3,4-tetrahydroisochinolin-3-carboxylat

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID599784
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-1,2,3,4-Tétrahydro-3-isoquinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
(S)-Benzyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)- [ACD/Index Name]
77497-96-2 [RN]
Benzyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate [ACD/IUPAC Name]
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Benzyl-(3S)-1,2,3,4-tetrahydro-3-isochinolincarboxylat [German] [ACD/IUPAC Name]
Benzyl-(3S)-1,2,3,4-tetrahydroisochinolin-3-carboxylat
Phenylmethyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
(3S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid benzyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E784E3AR7M [DBID]
MFCD00799478 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 411.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.8±25.4 °C
    Index of Refraction: 1.584
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 10.42
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 55.42
    ACD/KOC (pH 7.4): 468.73
    Polar Surface Area: 38 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 230.6±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) =  3.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  388.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  143.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
        Subcooled liquid VP: 1.61E-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):  397.2
           log Kow used: 3.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  104.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.51E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.944E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.14  (KowWin est)
      Log Kaw used:  -6.989  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.129
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1310
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7202  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2132
       Biowin6 (MITI Non-Linear Model):   0.0793
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4475
     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):  0.00215 Pa (1.61E-005 mm Hg)
      Log Koa (Koawin est  ): 10.129
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0014 
           Octanol/air (Koa) model:  0.0033 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0481 
           Mackay model           :  0.101 
           Octanol/air (Koa) model:  0.209 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.9567 E-12 cm3/molecule-sec
          Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.396 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.955E+004
          Log Koc:  4.291 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
      Kb Half-Life at pH 8:      54.800  days   
      Kb Half-Life at pH 7:       1.500  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.722 (BCF = 52.68)
           log Kow used: 3.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.814E+005  hours   (1.589E+004 days)
        Half-Life from Model Lake : 4.161E+006  hours   (1.734E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.07  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.94  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       0.0173          2.79         1000       
       Water     13.3            900          1000       
       Soil      86.3            1.8e+003     1000       
       Sediment  0.415           8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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