Found 351 results

Search term: MF = 'C_{17}H_{15}Cl_{2}NO_{5}'
ChemSpider 2D Image | 2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylate | C17H15Cl2NO5

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

  • Molecular FormulaC17H15Cl2NO5
  • Average mass384.211 Da
  • Monoisotopic mass383.032715 Da
  • ChemSpider ID2415709

More details:

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

2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate [ACD/IUPAC Name]
2-[(2,5-Dichlorphenyl)amino]-2-oxoethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-carboxylat [German] [ACD/IUPAC Name]
3,5-Methano-2H-cyclopenta[b]furan-7-carboxylic acid, hexahydro-2-oxo-, 2-[(2,5-dichlorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate de 2-[(2,5-dichlorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1005036-93-0 [RN]
2-(2,5-dichloroanilino)-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
2-[(2,5-dichlorophenyl)amino]-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
MCUPLIBUCFXMBW-UHFFFAOYSA-N

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

BAS 13108055 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 620.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.2±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.57
    ACD/KOC (pH 5.5): 270.73
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.56
    ACD/KOC (pH 7.4): 270.66
    Polar Surface Area: 82 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 248.2±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  464.4
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -11.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5713
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4957
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 12.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4577 E-12 cm3/molecule-sec
      Half-Life =     1.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 0.126 (BCF = 1.338)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+010  hours   (9.962E+008 days)
    Half-Life from Model Lake : 2.608E+011  hours   (1.087E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000294        24.6         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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