ChemSpider 2D Image | 3-Fluoro-N-(2-methyl-2H-tetrazol-5-yl)benzamide | C9H8FN5O

3-Fluoro-N-(2-methyl-2H-tetrazol-5-yl)benzamide

  • Molecular FormulaC9H8FN5O
  • Average mass221.191 Da
  • Monoisotopic mass221.071289 Da
  • ChemSpider ID562607

More details:

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

3-Fluor-N-(2-methyl-2H-tetrazol-5-yl)benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-(2-methyl-2H-tetrazol-5-yl)benzamide [ACD/IUPAC Name]
3-Fluoro-N-(2-méthyl-2H-tétrazol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-N-(2-methyl-2H-tetrazol-5-yl)- [ACD/Index Name]
3-fluoro-N-(2-methyl-2H-tetraazol-5-yl)benzamide
3-Fluoro-N-(2-methyl-2H-tetrazol-5-yl)-benzamide
3-fluoro-N-(2-methyltetrazol-5-yl)benzamide
679803-47-5 [RN]
AC1LDGNT
AGN-PC-0JUB47
More...

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

AG-670/42445703 [DBID]
BAS 07005744 [DBID]
MLS000075204 [DBID]
SMR000014127 [DBID]
ZINC00342345 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.13
    ACD/KOC (pH 5.5): 59.72
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.12
    ACD/KOC (pH 7.4): 59.47
    Polar Surface Area: 73 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 149.5±7.0 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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  1.449e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0927e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.637E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0424
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2492  (months      )
   Biowin4 (Primary Survey Model) :   3.7475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2314
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8023 E-12 cm3/molecule-sec
      Half-Life =     5.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.4
      Log Koc:  2.713 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.524E+008  hours   (1.052E+007 days)
    Half-Life from Model Lake : 2.753E+009  hours   (1.147E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.26e-005       142          1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement