ChemSpider 2D Image | Ethyl 6-[(cyclohexylcarbamoyl)amino][1,3]dioxolo[4,5-g]quinoline-7-carboxylate | C20H23N3O5

Ethyl 6-[(cyclohexylcarbamoyl)amino][1,3]dioxolo[4,5-g]quinoline-7-carboxylate

  • Molecular FormulaC20H23N3O5
  • Average mass385.414 Da
  • Monoisotopic mass385.163757 Da
  • ChemSpider ID10171907

More details:






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

1,3-Dioxolo[4,5-g]quinoline-7-carboxylic acid, 6-[[(cyclohexylamino)carbonyl]amino]-, ethyl ester [ACD/Index Name]
6-[(Cyclohexylcarbamoyl)amino][1,3]dioxolo[4,5-g]quinoléine-7-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-[(cyclohexylcarbamoyl)amino][1,3]dioxolo[4,5-g]quinoline-7-carboxylate [ACD/IUPAC Name]
Ethyl-6-[(cyclohexylcarbamoyl)amino][1,3]dioxolo[4,5-g]chinolin-7-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 984.95
ACD/KOC (pH 5.5): 4833.16
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 984.25
ACD/KOC (pH 7.4): 4829.73
Polar Surface Area: 99 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 285.5±5.0 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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.02972
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5008 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -16.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0021
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.1962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3435
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 22.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  5.62E+009 
   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 = 203.0246 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3422
      Log Koc:  3.534 

 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 = 3.901 (BCF = 7964)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+015  hours   (4.695E+013 days)
    Half-Life from Model Lake : 1.229E+016  hours   (5.122E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       4.72e-009       1.26         1000       
   Water     3.33            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  47.7            8.1e+003     0          
     Persistence Time: 3.36e+003 hr




                    

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