ChemSpider 2D Image | 4-[2-(Carboxymethyl)-2H-tetrazol-5-yl]benzoic acid | C10H8N4O4

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

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID814368

More details:

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

2H-Tetrazole-2-acetic acid, 5-(4-carboxyphenyl)- [ACD/Index Name]
4-[2-(Carboxymethyl)-2H-tetrazol-5-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[2-(Carboxymethyl)-2H-tetrazol-5-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[2-(carboxyméthyl)-2H-tétrazol-5-yl]benzoïque [French] [ACD/IUPAC Name]
4-(2-Carboxymethyl-2H-tetrazol-5-yl)-benzoic acid
4-[2-(carboxymethyl)-1,2,3,4-tetraazol-5-yl]benzoic acid

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

A3756/0159281 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 578.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.7±32.9 °C
Index of Refraction: 1.729
Molar Refractivity: 60.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 77.4±7.0 dyne/cm
Molar Volume: 150.7±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  1.677e+004
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0708e+005 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 :   1.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -14.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8789
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6142
   Biowin6 (MITI Non-Linear Model):   0.4626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9327
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 13.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  5.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1685 E-12 cm3/molecule-sec
      Half-Life =     3.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2648
      Log Koc:  3.423 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.149E+012  hours   (2.562E+011 days)
    Half-Life from Model Lake : 6.708E+013  hours   (2.795E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.73e-008       81           1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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