ChemSpider 2D Image | 4-[5-(2-Methoxyphenoxy)-1H-tetrazol-1-yl]benzoic acid | C15H12N4O4

4-[5-(2-Methoxyphenoxy)-1H-tetrazol-1-yl]benzoic acid

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID814875

More details:

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

4-[5-(2-Methoxyphenoxy)-1H-tetrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[5-(2-Methoxyphenoxy)-1H-tetrazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[5-(2-méthoxyphénoxy)-1H-tétrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(2-methoxyphenoxy)-1H-tetrazol-1-yl]- [ACD/Index Name]
4-[5-(2-methoxyphenoxy)-1,2,3,4-tetraazolyl]benzoic acid
4-[5-(2-Methoxy-phenoxy)-tetrazol-1-yl]-benzoic acid

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

A3619/0153435 [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: 543.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.18
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 220.2±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-008 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):  715.6
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.37 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 :   5.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0396
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6167
   Biowin6 (MITI Non-Linear Model):   0.3968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6147
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  2.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3602 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3418
      Log Koc:  3.534 

 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: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+013  hours   (7.459E+011 days)
    Half-Life from Model Lake : 1.953E+014  hours   (8.137E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.5e-008        10.5         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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