ChemSpider 2D Image | 5-(Biphenyl-4-yloxymethyl)-1-phenyl-1H-tetrazole | C20H16N4O

5-(Biphenyl-4-yloxymethyl)-1-phenyl-1H-tetrazole

  • Molecular FormulaC20H16N4O
  • Average mass328.367 Da
  • Monoisotopic mass328.132416 Da
  • ChemSpider ID2394576

More details:

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

1H-Tetrazole, 5-[([1,1'-biphenyl]-4-yloxy)methyl]-1-phenyl- [ACD/Index Name]
5-(Biphenyl-4-yloxymethyl)-1-phenyl-1H-tetrazole
5-[(4-Biphenylyloxy)methyl]-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-[(4-Biphenylyloxy)methyl]-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-[(4-Biphénylyloxy)méthyl]-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
[1,1'-biphenyl]-4-yl (1-phenyl-1H-tetraazol-5-yl)methyl ether
1-phenyl-4-[(1-phenyl(1,2,3,4-tetraazol-5-yl))methoxy]benzene
1-phenyl-5-[(4-phenylphenoxy)methyl]-1H-1,2,3,4-tetrazole
1-PHENYL-5-[(4-PHENYLPHENOXY)METHYL]TETRAZOLE
333410-51-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40701050 [DBID]
BAS 02563033 [DBID]
ZINC05007489 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 554.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.0±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 99.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 601.68
    ACD/KOC (pH 5.5): 3396.81
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 601.69
    ACD/KOC (pH 7.4): 3396.85
    Polar Surface Area: 53 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 271.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-010  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  5.397
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.351 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.283E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -10.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9793
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1071
 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):  6.27E-006 Pa (4.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0830 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.741E+006
      Log Koc:  6.573 

 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 = 2.176 (BCF = 149.9)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+009  hours   (5.424E+007 days)
    Half-Life from Model Lake :  1.42E+010  hours   (5.917E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000161        9.14         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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