ChemSpider 2D Image | 7-Fluoro-1-(4-isopropylphenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C25H24FNO4

7-Fluoro-1-(4-isopropylphenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC25H24FNO4
  • Average mass421.461 Da
  • Monoisotopic mass421.168945 Da
  • ChemSpider ID2595123

More details:






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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 7-fluoro-1,2-dihydro-1-[4-(1-methylethyl)phenyl]-2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
7-Fluor-1-(4-isopropylphenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
7-Fluoro-1-(4-isopropylphenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
7-Fluoro-1-(4-isopropylphényl)-2-(tétrahydro-2-furanylméthyl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
7-Fluoro-1-(4-isopropylphenyl)-2-(tetrahydrofuran-2-ylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
7-Fluoro-1-(4-isopropyl-phenyl)-2-(tetrahydro-furan-2-ylmethyl)-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
7-fluoro-1-[4-(methylethyl)phenyl]-2-(oxolan-2-ylmethyl)chromeno[2,3-c]3-pyrroline-3,9-dione
7-fluoro-1-[4-(propan-2-yl)phenyl]-2-(tetrahydrofuran-2-ylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
7-fluoro-2-(oxolan-2-ylmethyl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
848279-85-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 603.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.7±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 661.53
ACD/KOC (pH 5.5): 3635.39
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 661.53
ACD/KOC (pH 7.4): 3635.39
Polar Surface Area: 56 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 316.4±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-012  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  0.1052
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.633 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 :   2.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -13.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1238
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1233
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7425
 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):  1.29E-007 Pa (9.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  2.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1821 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.149000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.944 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1972
      Log Koc:  3.295 

 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 = 3.204 (BCF = 1601)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+012  hours   (1.698E+011 days)
    Half-Life from Model Lake : 4.445E+013  hours   (1.852E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.65e-006       1.01         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr




                    

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