ChemSpider 2D Image | (2-{[1-(Methoxycarbonyl)-1,2,3,4-tetrahydro-6-quinolinyl]amino}-2-oxoethoxy)acetic acid | C15H18N2O6

(2-{[1-(Methoxycarbonyl)-1,2,3,4-tetrahydro-6-quinolinyl]amino}-2-oxoethoxy)acetic acid

  • Molecular FormulaC15H18N2O6
  • Average mass322.313 Da
  • Monoisotopic mass322.116486 Da
  • ChemSpider ID4471459

More details:

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

(2-{[1-(Methoxycarbonyl)-1,2,3,4-tetrahydro-6-chinolinyl]amino}-2-oxoethoxy)essigsäure [German] [ACD/IUPAC Name]
(2-{[1-(Methoxycarbonyl)-1,2,3,4-tetrahydro-6-quinolinyl]amino}-2-oxoethoxy)acetic acid [ACD/IUPAC Name]
1(2H)-Quinolinecarboxylic acid, 6-[[2-(carboxymethoxy)acetyl]amino]-3,4-dihydro-, 1-methyl ester [ACD/Index Name]
Acide (2-{[1-(méthoxycarbonyl)-1,2,3,4-tétrahydro-6-quinoléinyl]amino}-2-oxoéthoxy)acétique [French] [ACD/IUPAC Name]
(2-{[1-(methoxycarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]amino}-2-oxoethoxy)acetic acid
1(2H)-quinolinecarboxylic acid, 6-[[(carboxymethoxy)acetyl]amino]-3,4-dihydro-, 1-methyl ester
2-({[1-(methoxycarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]carbamoyl}methoxy)acetic acid
2-({N-[1-(methoxycarbonyl)-6-1,2,3,4-tetrahydroquinolyl]carbamoyl}methoxy)acetic acid
2-[2-[(1-methoxycarbonyl-3,4-dihydro-2H-quinolin-6-yl)amino]-2-oxoethoxy]acetic acid
893781-50-5 [RN]
More...

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

A4146/0176674 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 618.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 328.1±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 232.0±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  469.4
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4246.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.924E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6638
   Biowin2 (Non-Linear Model)     :   0.4808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6670  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4780
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  84.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0368 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.847E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.189E+017  years  
  Kb Half-Life at pH 7: 1.189E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.59E+011  hours   (1.913E+010 days)
    Half-Life from Model Lake : 5.007E+012  hours   (2.086E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.18e-006       6.93         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement