ChemSpider 2D Image | 2-(Methoxycarbonyl)phenyl 2-phenyl-4-quinolinecarboxylate | C24H17NO4

2-(Methoxycarbonyl)phenyl 2-phenyl-4-quinolinecarboxylate

  • Molecular FormulaC24H17NO4
  • Average mass383.396 Da
  • Monoisotopic mass383.115753 Da
  • ChemSpider ID1092888

More details:

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

2-(Methoxycarbonyl)phenyl 2-phenyl-4-quinolinecarboxylate [ACD/IUPAC Name]
2-(methoxycarbonyl)phenyl 2-phenylquinoline-4-carboxylate
2-(Methoxycarbonyl)phenyl-2-phenyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Phényl-4-quinoléinecarboxylate de 2-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-phenyl-, 2-(methoxycarbonyl)phenyl ester [ACD/Index Name]
2-Phenyl-quinoline-4-carboxylic acid 2-methoxycarbonyl-phenyl ester
610757-51-2 [RN]

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

ZINC01127833 [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: 585.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5282.24
ACD/KOC (pH 5.5): 16082.70
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5283.39
ACD/KOC (pH 7.4): 16086.18
Polar Surface Area: 65 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 303.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.3123
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0415
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3744
   Biowin6 (MITI Non-Linear Model):   0.1247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0176
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  456 
   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 =  12.2615 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.463E+005
      Log Koc:  5.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.480E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.906  days   
  Kb Half-Life at pH 7:     179.057  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.991 (BCF = 979.8)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+009  hours   (5.89E+007 days)
    Half-Life from Model Lake : 1.542E+010  hours   (6.425E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000568        20.9         1000       
   Water     9.07            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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