ChemSpider 2D Image | 1-[4-(Allyloxy)phenyl]-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C25H20FN3O4S

1-[4-(Allyloxy)phenyl]-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC25H20FN3O4S
  • Average mass477.507 Da
  • Monoisotopic mass477.115845 Da
  • ChemSpider ID11912879

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-(2-propen-1-yloxy)phenyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
1-[4-(Allyloxy)phenyl]-7-fluor-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-[4-(Allyloxy)phenyl]-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-[4-(Allyloxy)phényl]-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
7-fluoro-1-(4-prop-2-enoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
7-fluoro-1-(4-prop-2-enyloxyphenyl)-2-(5-propyl(1,3,4-thiadiazol-2-yl))chromeno[2,3-c]3-pyrroline-3,9-dione
7-fluoro-1-[4-(prop-2-en-1-yloxy)phenyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
7-fluoro-1-[4-(prop-2-en-1-yloxy)phenyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
879935-07-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 638.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.7±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.60
ACD/KOC (pH 5.5): 4526.42
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.64
ACD/KOC (pH 7.4): 4526.67
Polar Surface Area: 110 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 331.2±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.85E-012 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):  0.05361
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016221 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 :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2457
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4692  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0536
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7725
 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):  2.47E-010 Pa (1.85E-012 mm Hg)
  Log Koa (Koawin est  ): 20.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  4.55E+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 =  86.2219 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.887500 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.993 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    :  1.554E+004
      Log Koc:  4.191 

 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 = 2.309 (BCF = 203.9)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.692E+013  hours   (4.038E+012 days)
    Half-Life from Model Lake : 1.057E+015  hours   (4.406E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       1.92e-005       1.71         1000       
   Water     2.9             4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.46e+003 hr

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