ChemSpider 2D Image | 3-Fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide | C11H10FN3O2S

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

  • Molecular FormulaC11H10FN3O2S
  • Average mass267.279 Da
  • Monoisotopic mass267.047760 Da
  • ChemSpider ID695578

More details:

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

3-Fluor-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
3-Fluoro-N-[5-(méthoxyméthyl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
(3-fluorophenyl)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]carboxamide
3-Fluoro-N-(5-methoxymethyl-[1,3,4]thiadiazol-2-yl)-benzamide
510763-90-3 [RN]
MFCD03446794

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

BAS 05277725 [DBID]
ZINC00298955 [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: 1.629
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.33
    ACD/KOC (pH 5.5): 268.09
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.20
    ACD/KOC (pH 7.4): 250.63
    Polar Surface Area: 92 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 187.6±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-009  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  3687
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9795.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -12.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3269
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0400
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4577
 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):  5.21E-005 Pa (3.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  7.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2565 E-12 cm3/molecule-sec
      Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.85
      Log Koc:  1.036 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+011  hours   (7.483E+009 days)
    Half-Life from Model Lake : 1.959E+012  hours   (8.163E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.26e-007       31.1         1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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