ChemSpider 2D Image | Benzyl 2-amino-6-quinolinecarboxylate | C17H14N2O2

Benzyl 2-amino-6-quinolinecarboxylate

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID9589652

More details:

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

2-Amino-6-quinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
2-Aminoquinoline-6-carboxylic acid benzyl ester
6-Quinolinecarboxylic acid, 2-amino-, phenylmethyl ester [ACD/Index Name]
863492-35-7 [RN]
Benzyl 2-amino-6-quinolinecarboxylate [ACD/IUPAC Name]
Benzyl 2-aminoquinoline-6-carboxylate
Benzyl-2-amino-6-chinolincarboxylat [German] [ACD/IUPAC Name]
6-QUINOLINECARBOXYLICACID, 2-AMINO-, PHENYLMETHYL ESTER
benzyl 2-imino-1,2-dihydroquinoline-6-carboxylate
MFCD11110502 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±24.6 °C
    Index of Refraction: 1.685
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 92.53
    ACD/KOC (pH 5.5): 692.45
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.32
    ACD/KOC (pH 7.4): 1641.22
    Polar Surface Area: 65 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 217.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-008  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  20.03
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  998.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.424E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0967
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0133
 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):  0.000123 Pa (9.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1588 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.609E+004
      Log Koc:  4.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.926 (BCF = 84.38)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.691E+009  hours   (3.205E+008 days)
    Half-Life from Model Lake :  8.39E+010  hours   (3.496E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.04e-006       7.1          1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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