ChemSpider 2D Image | MFCD01825039 | C22H23NO2

MFCD01825039

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID1377169

More details:

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

4-Quinolinecarboxylic acid, 6-methyl-2-(4-methylphenyl)-, butyl ester [ACD/Index Name]
6-Méthyl-2-(4-méthylphényl)-4-quinoléinecarboxylate de butyle [French] [ACD/IUPAC Name]
Butyl 6-methyl-2-(4-methylphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
butyl 6-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
Butyl-6-methyl-2-(4-methylphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD01825039
354770-26-6 [RN]
6-Methyl-2-p-tolyl-quinoline-4-carboxylic acid butyl ester
AC1LWUD6
AGN-PC-0K8QDP
More...

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

AK-918/13771416 [DBID]
ZINC02078800 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 487.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.8±25.4 °C
    Index of Refraction: 1.591
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21340.17
    ACD/KOC (pH 5.5): 43681.49
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21362.11
    ACD/KOC (pH 7.4): 43726.40
    Polar Surface Area: 39 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 302.0±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  0.03185
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-010  atm-m3/mole
   Group Method:   1.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -7.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9808
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3612
   Biowin6 (MITI Non-Linear Model):   0.1455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8184
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2403 E-12 cm3/molecule-sec
      Half-Life =     0.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.464E+005
      Log Koc:  5.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.158 (BCF = 1.44e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.352E+005  hours   (3.48E+004 days)
    Half-Life from Model Lake : 9.112E+006  hours   (3.797E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0735          16.8         1000       
   Water     4.86            360          1000       
   Soil      44.1            720          1000       
   Sediment  51              3.24e+003    0          
     Persistence Time: 1.38e+003 hr

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