ChemSpider 2D Image | 2-Fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide | C12H10FN3O2S

2-Fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide

  • Molecular FormulaC12H10FN3O2S
  • Average mass279.290 Da
  • Monoisotopic mass279.047760 Da
  • ChemSpider ID1598861

More details:

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

2-Fluor-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]- [ACD/Index Name]
[736167-28-5] [RN]
2-Fluoro-N-[3-(2-oxo-propyl)-[1,2,4]thiadiazol-5-yl]-benzamide
736167-28-5 [RN]
MFCD04445133 [MDL number]

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

ZINC02687336 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.67
    ACD/KOC (pH 5.5): 104.82
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.66
    ACD/KOC (pH 7.4): 104.61
    Polar Surface Area: 100 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 194.9±3.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-007 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):  830.6
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6197.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -12.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0762
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0235  (months      )
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1206
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7068
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  55.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7290 E-12 cm3/molecule-sec
      Half-Life =     2.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.8
      Log Koc:  1.250 

 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 = 0.463 (BCF = 2.902)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+011  hours   (1.172E+010 days)
    Half-Life from Model Lake : 3.067E+012  hours   (1.278E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.03e-007       68.8         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement