ChemSpider 2D Image | (2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHANOL | C14H12N4O

(2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHANOL

  • Molecular FormulaC14H12N4O
  • Average mass252.271 Da
  • Monoisotopic mass252.101105 Da
  • ChemSpider ID9681894

More details:

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

(2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHANOL
(2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methanol
[1,1'-Biphenyl]-4-methanol, 2'-(2H-tetrazol-5-yl)- [ACD/Index Name]
[2'-(2H-Tetrazol-5-yl)-4-biphenylyl]methanol [ACD/IUPAC Name]
[2'-(2H-Tetrazol-5-yl)-4-biphenylyl]methanol [German] [ACD/IUPAC Name]
[2'-(2H-Tétrazol-5-yl)-4-biphénylyl]méthanol [French] [ACD/IUPAC Name]
160514-13-6 [RN]
(2-(2h-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methanol
[2'-(1H-Tetrazol-5-yl)biphenyl-4-yl]methanol
[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14NFA600H4 [DBID]
UNII:14NFA600H4 [DBID]
UNII-14NFA600H4 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 272.9±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 1.06
    ACD/KOC (pH 5.5): 16.39
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.87
    Polar Surface Area: 75 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 191.8±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-012  (Modified Grain method)
    Subcooled liquid VP: 3.98E-010 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):  3039
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6545.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.046E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.6328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1328
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1981
 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):  5.31E-008 Pa (3.98E-010 mm Hg)
  Log Koa (Koawin est  ): 12.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.5 
       Octanol/air (Koa) model:  0.574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1295 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.671 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    :  1.237E+004
      Log Koc:  4.092 

 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 = -0.558 (BCF = 0.2768)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.303E+009  hours   (3.46E+008 days)
    Half-Life from Model Lake : 9.058E+010  hours   (3.774E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       0.00756         25.3         1000       
   Water     34.4            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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