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ChemSpider 2D Image | 2'-(1H-Tetrazol-5-yl)-4-biphenylcarboxylic acid | C14H10N4O2

2'-(1H-Tetrazol-5-yl)-4-biphenylcarboxylic acid

  • Molecular FormulaC14H10N4O2
  • Average mass266.255 Da
  • Monoisotopic mass266.080383 Da
  • ChemSpider ID14220337

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 2'-(1H-tetrazol-5-yl)- [ACD/Index Name]
[1,1'-Biphenyl]-4-carboxylic acid, 2'-(2H-tetrazol-5-yl)- [ACD/Index Name]
2'-(1H-Tetrazol-5-yl)-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2'-(1H-Tetrazol-5-yl)-4-biphenylcarboxylic acid [ACD/IUPAC Name]
2'-(2H-Tetrazol-5-yl)-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2'-(2H-Tetrazol-5-yl)-4-biphenylcarboxylic acid [ACD/IUPAC Name]
Acide 2'-(1H-tétrazol-5-yl)-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
Acide 2'-(2H-tétrazol-5-yl)-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
164265-78-5 [RN]
4-[2-(2H-tetrazol-5-yl)phenyl]benzoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 562.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.9±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 190.5±3.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  527.4
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.25 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 :   7.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -11.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7976
   Biowin2 (Non-Linear Model)     :   0.8389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.1474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  5.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3679 E-12 cm3/molecule-sec
      Half-Life =     2.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.144E+004
      Log Koc:  4.059 

 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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+010  hours   (5.483E+008 days)
    Half-Life from Model Lake : 1.436E+011  hours   (5.981E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       9.24e-005       58.8         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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