ChemSpider 2D Image | 2-[(3-Chloro-4-methylphenyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylate | C18H18ClNO5

2-[(3-Chloro-4-methylphenyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

  • Molecular FormulaC18H18ClNO5
  • Average mass363.792 Da
  • Monoisotopic mass363.087341 Da
  • ChemSpider ID2415711

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

2-[(3-Chlor-4-methylphenyl)amino]-2-oxoethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-carboxylat [German] [ACD/IUPAC Name]
2-[(3-Chloro-4-methylphenyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate [ACD/IUPAC Name]
3,5-Methano-2H-cyclopenta[b]furan-7-carboxylic acid, hexahydro-2-oxo-, 2-[(3-chloro-4-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate de 2-[(3-chloro-4-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1005094-90-5 [RN]
2-(3-chloro-4-methylanilino)-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
2-[(3-chloro-4-methylphenyl)amino]-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
AC1MKWDA
AGN-PC-00I0EQ
AK-918/43446562
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13108059 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 609.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.4±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.81
    ACD/KOC (pH 5.5): 262.37
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.81
    ACD/KOC (pH 7.4): 262.36
    Polar Surface Area: 82 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 252.6±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  247.5
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.429E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0051
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6673
   Biowin6 (MITI Non-Linear Model):   0.1832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4652
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 13.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  2.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7508 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.845 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    :  580.4
      Log Koc:  2.764 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.485 (BCF = 3.058)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+010  hours   (6.499E+008 days)
    Half-Life from Model Lake : 1.701E+011  hours   (7.089E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000307        13.7         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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