ChemSpider 2D Image | 4-[({3-[2-(4-Methoxybenzyl)-2H-tetrazol-5-yl]benzoyl}amino)methyl]benzoic acid | C24H21N5O4

4-[({3-[2-(4-Methoxybenzyl)-2H-tetrazol-5-yl]benzoyl}amino)methyl]benzoic acid

  • Molecular FormulaC24H21N5O4
  • Average mass443.455 Da
  • Monoisotopic mass443.159363 Da
  • ChemSpider ID9494360

More details:

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

4-[({3-[2-(4-Methoxybenzyl)-2H-tetrazol-5-yl]benzoyl}amino)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[({3-[2-(4-Methoxybenzyl)-2H-tetrazol-5-yl]benzoyl}amino)methyl]benzoic acid [ACD/IUPAC Name]
4-{[({3-[2-(4-Methoxybenzyl)-2h-Tetrazol-5-Yl]phenyl}carbonyl)amino]methyl}benzoic Acid
Acide 4-[({3-[2-(4-méthoxybenzyl)-2H-tétrazol-5-yl]benzoyl}amino)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-[2-[(4-methoxyphenyl)methyl]-2H-tetrazol-5-yl]benzoyl]amino]methyl]- [ACD/Index Name]
3KE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 122.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 22.59
ACD/KOC (pH 5.5): 134.98
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.84
Polar Surface Area: 119 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 331.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-016  (Modified Grain method)
    Subcooled liquid VP: 1.99E-013 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):  2.402
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -18.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0553
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1947  (months      )
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0793
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5276
 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):  2.65E-011 Pa (1.99E-013 mm Hg)
  Log Koa (Koawin est  ): 21.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  1.79E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2072 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.623E+005
      Log Koc:  5.419 

 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: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.759E+017  hours   (7.329E+015 days)
    Half-Life from Model Lake : 1.919E+018  hours   (7.995E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.57e-007       6.23         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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