ChemSpider 2D Image | 1-(3-Nitrophenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C22H18N2O6

1-(3-Nitrophenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC22H18N2O6
  • Average mass406.388 Da
  • Monoisotopic mass406.116486 Da
  • ChemSpider ID3216309

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1,2-dihydro-1-(3-nitrophenyl)-2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
1-(3-Nitrophenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-(3-Nitrophényl)-2-(tétrahydro-2-furanylméthyl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
(1R)-1-(3-nitrophenyl)-2-[(2R)-tetrahydrofuran-2-ylmethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
(1R)-1-(3-nitrophenyl)-2-[(2S)-tetrahydrofuran-2-ylmethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
(1S)-1-(3-nitrophenyl)-2-[(2R)-tetrahydrofuran-2-ylmethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(3-nitrophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(3-nitrophenyl)-2-(oxolan-2-ylmethyl)chromeno[2,3-c]3-pyrroline-3,9-dione
1-(3-Nitro-phenyl)-2-(tetrahydro-furan-2-ylmethyl)-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 632.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±31.5 °C
    Index of Refraction: 1.688
    Molar Refractivity: 104.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 41.04
    ACD/KOC (pH 5.5): 497.02
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 41.04
    ACD/KOC (pH 7.4): 497.02
    Polar Surface Area: 102 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 71.6±5.0 dyne/cm
    Molar Volume: 274.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  10.15
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -16.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2506
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9880  (months      )
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0664
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4419
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  2.28E+006 
   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 =  77.7038 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  3229
      Log Koc:  3.509 

 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 = 0.308 (BCF = 2.034)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+015  hours   (7.418E+013 days)
    Half-Life from Model Lake : 1.942E+016  hours   (8.092E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       4.03e-008       1.96         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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