ChemSpider 2D Image | 1-(4-Fluorophenyl)-4-(3-thienyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione | C17H12FNO3S

1-(4-Fluorophenyl)-4-(3-thienyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione

  • Molecular FormulaC17H12FNO3S
  • Average mass329.345 Da
  • Monoisotopic mass329.052185 Da
  • ChemSpider ID4102275

More details:

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

1-(4-Fluorophenyl)-4-(3-thienyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-(3-thiényl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-(3-thienyl)-4,7-dihydrofuro[3,4-b]pyridin-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
Furo[3,4-b]pyridine-2,5(1H,3H)-dione, 1-(4-fluorophenyl)-4,7-dihydro-4-(3-thienyl)- [ACD/Index Name]
1-(4-fluorophenyl)-4-(3-thienyl)-1,3,4,7-tetrahydrofurano[3,4-b]pyridine-2,5-dione
1-(4-fluorophenyl)-4-(thiophen-3-yl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
1-(4-Fluoro-phenyl)-4-thiophen-3-yl-4,7-dihydro-1H,3H-furo[3,4-b]pyridine-2,5-dione

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

A3645/0154750 [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: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.1±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.68
ACD/KOC (pH 5.5): 519.71
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.69
ACD/KOC (pH 7.4): 519.71
Polar Surface Area: 75 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 222.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  280.4
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -9.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2198
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   3.7519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3073
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5493
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 11.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.0515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2847 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.165 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3385
      Log Koc:  3.530 

 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 = 0.624 (BCF = 4.206)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+008  hours   (7.246E+006 days)
    Half-Life from Model Lake : 1.897E+009  hours   (7.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00311         2            1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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