ChemSpider 2D Image | 2-(4-Chlorophenyl)-2-oxoethyl 1,2,3,4-tetrahydro-9-acridinecarboxylate | C22H18ClNO3

2-(4-Chlorophenyl)-2-oxoethyl 1,2,3,4-tetrahydro-9-acridinecarboxylate

  • Molecular FormulaC22H18ClNO3
  • Average mass379.836 Da
  • Monoisotopic mass379.097534 Da
  • ChemSpider ID1282287

More details:

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

1,2,3,4-Tétrahydro-9-acridinecarboxylate de 2-(4-chlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-2-oxoethyl 1,2,3,4-tetrahydro-9-acridinecarboxylate [ACD/IUPAC Name]
2-(4-chlorophenyl)-2-oxoethyl 1,2,3,4-tetrahydroacridine-9-carboxylate
2-(4-Chlorphenyl)-2-oxoethyl-1,2,3,4-tetrahydro-9-acridincarboxylat [German] [ACD/IUPAC Name]
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-, 2-(4-chlorophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-chlorophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
1,2,3,4-Tetrahydro-acridine-9-carboxylic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
2-(4-chlorophenyl)-2-oxoethyl 5,6,7,8-tetrahydroacridine-9-carboxylate
326883-94-7 [RN]
MFCD02173179

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

EU-0011314 [DBID]
ZINC01789339 [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: 611.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.6±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10362.82
    ACD/KOC (pH 5.5): 25992.54
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10447.71
    ACD/KOC (pH 7.4): 26205.46
    Polar Surface Area: 56 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 289.4±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.0944
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   1.17E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.5939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1212  (months      )
   Biowin4 (Primary Survey Model) :   3.2041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0930
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0073
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9869 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.119E+005
      Log Koc:  5.049 

 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 = 2.639 (BCF = 435.9)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.895E+008  hours   (1.623E+007 days)
    Half-Life from Model Lake : 4.249E+009  hours   (1.77E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000501        15.1         1000       
   Water     4.35            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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