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Search term: MF = 'C_{25}H_{19}NO_{3}'
ChemSpider 2D Image | 1-Oxo-1-phenyl-2-propanyl 2-phenyl-4-quinolinecarboxylate | C25H19NO3

1-Oxo-1-phenyl-2-propanyl 2-phenyl-4-quinolinecarboxylate

  • Molecular FormulaC25H19NO3
  • Average mass381.423 Da
  • Monoisotopic mass381.136505 Da
  • ChemSpider ID2181976

More details:

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

1-Oxo-1-phenyl-2-propanyl 2-phenyl-4-quinolinecarboxylate [ACD/IUPAC Name]
1-Oxo-1-phenyl-2-propanyl-2-phenyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Phényl-4-quinoléinecarboxylate de 1-oxo-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-phenyl-, 1-methyl-2-oxo-2-phenylethyl ester [ACD/Index Name]
(1-oxo-1-phenylpropan-2-yl) 2-phenylquinoline-4-carboxylate
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-phenylquinoline-4-carboxylate
1-methyl-2-oxo-2-phenylethyl 2-phenyl-4-quinolinecarboxylate
1-methyl-2-oxo-2-phenylethyl 2-phenylquinoline-4-carboxylate
1-oxo-1-phenylpropan-2-yl 2-phenylquinoline-4-carboxylate
2-Phenyl-quinoline-4-carboxylic acid 1-methyl-2-oxo-2-phenyl-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41198253 [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: 599.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.3±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12627.86
    ACD/KOC (pH 5.5): 30010.95
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12631.97
    ACD/KOC (pH 7.4): 30020.70
    Polar Surface Area: 56 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 312.8±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-011  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.2139
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.960E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6245
 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):  5.15E-007 Pa (3.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0337 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.005 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    :  3.806E+005
      Log Koc:  5.580 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.057E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.209  hours  
  Kb Half-Life at pH 7:       7.587  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.310 (BCF = 204.4)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+009  hours   (1.118E+008 days)
    Half-Life from Model Lake : 2.928E+010  hours   (1.22E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.000896        16           1000       
   Water     8.14            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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