ChemSpider 2D Image | 7-Chloro-1-(2,3-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C23H17ClN2O6

7-Chloro-1-(2,3-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC23H17ClN2O6
  • Average mass452.844 Da
  • Monoisotopic mass452.077515 Da
  • ChemSpider ID577345

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 7-chloro-1-(2,3-dimethoxyphenyl)-1,2-dihydro-2-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
7-Chlor-1-(2,3-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
7-Chloro-1-(2,3-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
7-Chloro-1-(2,3-diméthoxyphényl)-2-(5-méthyl-1,2-oxazol-3-yl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(2,3-dimethoxyphenyl)-7-chloro-2-(5-methylisoxazol-3-yl)chromeno[2,3-c]3-pyrroline-3,9-dione
7-chloro-1-(2,3-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
7-chloro-1-(2,3-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
844854-47-3 [RN]

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

MLS000082671 [DBID]
SMR000044555 [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: 616.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±31.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 113.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.43
    ACD/KOC (pH 5.5): 969.81
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.43
    ACD/KOC (pH 7.4): 969.81
    Polar Surface Area: 91 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 298.8±5.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-013  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  0.4719
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.737 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6087
   Biowin2 (Non-Linear Model)     :   0.1991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0863
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1397
 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):  1.18E-008 Pa (8.88E-011 mm Hg)
  Log Koa (Koawin est  ): 19.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  253 
       Octanol/air (Koa) model:  2.02E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.4153 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.270 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.940830 E-17 cm3/molecule-sec
      Half-Life =     0.082 Days (at 7E11 mol/cm3)
      Half-Life =      1.973 Hrs
   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    :  772.4
      Log Koc:  2.888 

 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 = 2.439 (BCF = 274.7)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.49E+014  hours   (1.454E+013 days)
    Half-Life from Model Lake : 3.807E+015  hours   (1.586E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.05e-007       0.638        1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

    Click to predict properties on the Chemicalize site


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