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Search term: MF = 'C_{32}H_{25}NO_{3}'
ChemSpider 2D Image | MFCD02104893 | C32H25NO3

MFCD02104893

  • Molecular FormulaC32H25NO3
  • Average mass471.546 Da
  • Monoisotopic mass471.183441 Da
  • ChemSpider ID2715709

More details:

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

2-Oxo-2-phenylethyl 8-methyl-2-(4'-methyl-4-biphenylyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-8-methyl-2-(4'-methyl-4-biphenylyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
355826-74-3 [RN]
4-Quinolinecarboxylic acid, 8-methyl-2-(4'-methyl[1,1'-biphenyl]-4-yl)-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
8-Méthyl-2-(4'-méthyl-4-biphénylyl)-4-quinoléinecarboxylate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
MFCD02104893
2-OXO-2-PHENYLETHYL 8-ME-2-(4'-ME(1,1'-BIPHENYL)-4-YL)-4-QUINOLINECARBOXYLATE
2-Oxo-2-phenylethyl 8-methyl-2-(4'-methyl-[1,1'-biphenyl]-4-yl)quinoline-4-carboxylate
2-oxo-2-phenylethyl 8-methyl-2-(4'-methylbiphenyl-4-yl)quinoline-4-carboxylate
2-OXO-2-PHENYLETHYL-8-METHYL-2-(4'-ME(1,1'-BIPHENYL)-4-YL)-4-QUINOLINECARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 705.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 380.4±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 142.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.16
    ACD/LogD (pH 5.5): 7.12
    ACD/BCF (pH 5.5): 152420.70
    ACD/KOC (pH 5.5): 178452.45
    ACD/LogD (pH 7.4): 7.12
    ACD/BCF (pH 7.4): 152514.78
    ACD/KOC (pH 7.4): 178562.61
    Polar Surface Area: 56 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 393.7±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-015  (Modified Grain method)
    Subcooled liquid VP: 3.51E-012 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):  0.0004803
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-014  atm-m3/mole
   Group Method:   2.45E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.369E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -11.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9415
   Biowin2 (Non-Linear Model)     :   0.9475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.2420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5056
 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):  4.68E-010 Pa (3.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+003 
       Octanol/air (Koa) model:  5.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9913 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.328E+007
      Log Koc:  7.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.365 (BCF = 2318)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.238E+010  hours   (1.766E+009 days)
    Half-Life from Model Lake : 4.623E+011  hours   (1.926E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0236          16.1         1000       
   Water     1.25            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 5.85e+003 hr

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