ChemSpider 2D Image | 3-Methyl-N-[3-(1H-tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide | C17H13N5O2

3-Methyl-N-[3-(1H-tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide

  • Molecular FormulaC17H13N5O2
  • Average mass319.317 Da
  • Monoisotopic mass319.106934 Da
  • ChemSpider ID7046534

More details:

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

2-Benzofurancarboxamide, 3-methyl-N-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
3-Methyl-N-[3-(1H-tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3-Methyl-N-[3-(1H-tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3-Méthyl-N-[3-(1H-tétrazol-1-yl)phényl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(3-methylbenzo[d]furan-2-yl)-N-(3-(1,2,3,4-tetraazolyl)phenyl)carboxamide
3-methyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide
3-methyl-N-[3-(tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide
950249-14-6 [RN]
AC1PDNR3
AGN-PC-0MHMTL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07646172 [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: 1.722
    Molar Refractivity: 88.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.99
    ACD/KOC (pH 5.5): 253.09
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.99
    ACD/KOC (pH 7.4): 253.09
    Polar Surface Area: 86 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 224.7±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-009 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):  312.2
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.8510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0042
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9624
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  5.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1682 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.556E+004
      Log Koc:  4.878 

 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 = 0.635 (BCF = 4.32)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+013  hours   (8.043E+011 days)
    Half-Life from Model Lake : 2.106E+014  hours   (8.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.81e-007       4.06         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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