ChemSpider 2D Image | Ethyl 4-[(2-hydroxyethyl)amino]-6,8-dimethyl-3-quinolinecarboxylate | C16H20N2O3

Ethyl 4-[(2-hydroxyethyl)amino]-6,8-dimethyl-3-quinolinecarboxylate

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID1277078

More details:

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

3-Quinolinecarboxylic acid, 4-[(2-hydroxyethyl)amino]-6,8-dimethyl-, ethyl ester [ACD/Index Name]
4-[(2-Hydroxyéthyl)amino]-6,8-diméthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(2-hydroxyethyl)amino]-6,8-dimethyl-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(2-hydroxyethyl)amino]-6,8-dimethyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
4-(2-Hydroxy-ethylamino)-6,8-dimethyl-quinoline-3-carboxylic acid ethyl ester
449182-72-3 [RN]
ethyl 4-((2-hydroxyethyl)imino)-6,8-dimethyl-1,4-dihydroquinoline-3-carboxylate
ethyl 4-[(2-hydroxyethyl)amino]-6,8-dimethylquinoline-3-carboxylate

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

BAS 04807902 [DBID]
EU-0047322 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.6±27.3 °C
Index of Refraction: 1.627
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 48.17
ACD/KOC (pH 5.5): 313.60
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 336.14
ACD/KOC (pH 7.4): 2188.18
Polar Surface Area: 71 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 237.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  12.73
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7372.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -13.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4577
   Biowin6 (MITI Non-Linear Model):   0.2155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1686
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 17.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  8.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8514 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.402 (BCF = 25.22)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+012  hours   (1.534E+011 days)
    Half-Life from Model Lake : 4.017E+013  hours   (1.674E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.31e-007       3.34         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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