ChemSpider 2D Image | 4-(5-Methyl-tetrazol-1-ylmethyl)-benzoic acid | C10H10N4O2

4-(5-Methyl-tetrazol-1-ylmethyl)-benzoic acid

  • Molecular FormulaC10H10N4O2
  • Average mass218.212 Da
  • Monoisotopic mass218.080383 Da
  • ChemSpider ID2411414

More details:

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

4-(5-Methyl-tetrazol-1-ylmethyl)-benzoic acid
4-[(5-METHYL-1,2,3,4-TETRAZOL-1-YL)METHYL]BENZOIC ACID
4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoic acid
4-[(5-methyl-1H-tetraazol-1-yl)methyl]benzoic acid
4-[(5-Methyl-1H-tetrazol-1-yl)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(5-Methyl-1H-tetrazol-1-yl)methyl]benzoic acid [ACD/IUPAC Name]
842972-18-3 [RN]
Acide 4-[(5-méthyl-1H-tétrazol-1-yl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(5-methyl-1H-tetrazol-1-yl)methyl]- [ACD/Index Name]
[842972-18-3] [RN]
More...

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

MFCD07186414 [DBID]
BAS 10149708 [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: 517.4±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 266.7±27.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 58.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.19
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 155.2±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-007  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  4029
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8497.4 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 :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.521E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4586
   Biowin6 (MITI Non-Linear Model):   0.3394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3408
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.00323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6450 E-12 cm3/molecule-sec
      Half-Life =     2.934 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.6
      Log Koc:  2.948 

 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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.696E+007  hours   (1.54E+006 days)
    Half-Life from Model Lake : 4.032E+008  hours   (1.68E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000311        70.4         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement