ChemSpider 2D Image | Diethyl 4-[(3-hydroxypropyl)amino]-3,6-quinolinedicarboxylate | C18H22N2O5

Diethyl 4-[(3-hydroxypropyl)amino]-3,6-quinolinedicarboxylate

  • Molecular FormulaC18H22N2O5
  • Average mass346.378 Da
  • Monoisotopic mass346.152863 Da
  • ChemSpider ID1277670

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

3,6-Quinolinedicarboxylic acid, 4-[(3-hydroxypropyl)amino]-, diethyl ester [ACD/Index Name]
4-[(3-Hydroxypropyl)amino]-3,6-quinoléinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-[(3-hydroxypropyl)amino]-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
Diethyl-4-[(3-hydroxypropyl)amino]-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
4-(3-Hydroxy-propylamino)-quinoline-3,6-dicarboxylic acid diethyl ester
433706-73-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
diethyl 4-((3-hydroxypropyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
diethyl 4-(3-hydroxypropylamino)quinoline-3,6-dicarboxylate
diethyl 4-[(3-hydroxypropyl)amino]quinoline-3,6-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03755327 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 75.20
    ACD/KOC (pH 5.5): 660.79
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.75
    ACD/KOC (pH 7.4): 1105.01
    Polar Surface Area: 98 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 275.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  9.969
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -15.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8270  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6533
   Biowin6 (MITI Non-Linear Model):   0.4658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6238
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 19.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  4.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6552 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  638.1
      Log Koc:  2.805 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.188 (BCF = 15.43)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.324E+014  hours   (1.802E+013 days)
    Half-Life from Model Lake : 4.717E+015  hours   (1.966E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.16e-008       10.4         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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