ChemSpider 2D Image | Diethyl 4-({3-[(cyclohexylcarbonyl)oxy]propyl}amino)-3,6-quinolinedicarboxylate | C25H32N2O6

Diethyl 4-({3-[(cyclohexylcarbonyl)oxy]propyl}amino)-3,6-quinolinedicarboxylate

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID2071731

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[[3-[(cyclohexylcarbonyl)oxy]propyl]amino]-, diethyl ester [ACD/Index Name]
4-({3-[(Cyclohexylcarbonyl)oxy]propyl}amino)-3,6-quinoléinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-({3-[(cyclohexylcarbonyl)oxy]propyl}amino)-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-({3-[(cyclohexylcarbonyl)oxy]propyl}amino)quinoline-3,6-dicarboxylate
Diethyl-4-({3-[(cyclohexylcarbonyl)oxy]propyl}amino)-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
457934-58-6 [RN]
diethyl 4-((3-((cyclohexanecarbonyl)oxy)propyl)amino)quinoline-3,6-dicarboxylate
diethyl 4-((3-((cyclohexanecarbonyl)oxy)propyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
ethyl 4-[(3-cyclohexylcarbonyloxypropyl)amino]-6-(ethoxycarbonyl)quinoline-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.6±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 10158.50
ACD/KOC (pH 5.5): 22380.82
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16362.26
ACD/KOC (pH 7.4): 36048.70
Polar Surface Area: 104 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 377.1±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.00331
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -13.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8190
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6193
   Biowin6 (MITI Non-Linear Model):   0.3053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1023
 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):  4.16E-007 Pa (3.12E-009 mm Hg)
  Log Koa (Koawin est  ): 20.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21 
       Octanol/air (Koa) model:  7.48E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3075 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.587E+006
      Log Koc:  6.413 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.523E-002  L/mol-sec
  Kb Half-Life at pH 8:      94.126  days   
  Kb Half-Life at pH 7:       2.577  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.360 (BCF = 2.291e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.198E+012  hours   (1.749E+011 days)
    Half-Life from Model Lake :  4.58E+013  hours   (1.908E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       4.45e-007       8.47         1000       
   Water     2.1             900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  55.1            8.1e+003     0          
     Persistence Time: 3.84e+003 hr

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