ChemSpider 2D Image | 10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-9,11-dione | C23H18ClFN2O4

10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID4045305

More details:

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

10-(3-Chlor-4-fluorphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-9,11-dion [German] [ACD/IUPAC Name]
10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione [ACD/IUPAC Name]
10-(3-Chloro-4-fluorophényl)-5-(4-méthoxyphényl)-3-oxa-4,10-diazatétracyclo[5.5.1.02,6.08,12]tridéc-4-ène-9,11-dione [French] [ACD/IUPAC Name]
4,8-Methano-4H-isoxazolo[4,5-f]isoindole-5,7(3aH,6H)-dione, 6-(3-chloro-4-fluorophenyl)-4a,7a,8,8a-tetrahydro-3-(4-methoxyphenyl)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 672.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.5±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.68
ACD/KOC (pH 5.5): 2543.69
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.68
ACD/KOC (pH 7.4): 2543.69
Polar Surface Area: 68 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 265.9±7.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 4.53E-011 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):  13.39
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030703 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.852E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -9.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3228
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5533  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2283
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0191
 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):  6.04E-009 Pa (4.53E-011 mm Hg)
  Log Koa (Koawin est  ): 12.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  497 
       Octanol/air (Koa) model:  0.473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9441 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.734 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    :  3.56E+005
      Log Koc:  5.551 

 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 = 1.197 (BCF = 15.74)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+008  hours   (1.399E+007 days)
    Half-Life from Model Lake : 3.664E+009  hours   (1.527E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0588          5.47         1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.4            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 3.05e+003 hr

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