ChemSpider 2D Image | 5,5'-[2-(3,4-Dimethoxyphenyl)-1,1-ethenediyl]bis[1-(4-methylphenyl)-1H-tetrazole] | C26H24N8O2

5,5'-[2-(3,4-Dimethoxyphenyl)-1,1-ethenediyl]bis[1-(4-methylphenyl)-1H-tetrazole]

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID3453658

More details:

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

1H-Tetrazole, 5,5'-[2-(3,4-dimethoxyphenyl)ethenylidene]bis[1-(4-methylphenyl)- [ACD/Index Name]
5,5'-[2-(3,4-Dimethoxyphenyl)-1,1-ethendiyl]bis[1-(4-methylphenyl)-1H-tetrazol] [German] [ACD/IUPAC Name]
5,5'-[2-(3,4-Dimethoxyphenyl)-1,1-ethenediyl]bis[1-(4-methylphenyl)-1H-tetrazole] [ACD/IUPAC Name]
5,5'-[2-(3,4-Diméthoxyphényl)-1,1-éthènediyl]bis[1-(4-méthylphényl)-1H-tétrazole] [French] [ACD/IUPAC Name]
385374-13-0 [RN]
5,5'-(2-(3,4-dimethoxyphenyl)ethene-1,1-diyl)bis(1-(p-tolyl)-1H-tetrazole)
5-[2-(3,4-dimethoxyphenyl)-1-[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]ethenyl]-1-(4-methylphenyl)-1H-1,2,3,4-tetrazole
5-{2-(3,4-dimethoxyphenyl)-1-[1-(4-methylphenyl)-1H-tetraazol-5-yl]vinyl}-1-(4-methylphenyl)-1H-tetraazole

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

AF-399/40806062 [DBID]
ZINC08433100 [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: 710.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 383.7±35.7 °C
Index of Refraction: 1.674
Molar Refractivity: 137.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.17
ACD/KOC (pH 5.5): 2315.07
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.17
ACD/KOC (pH 7.4): 2315.12
Polar Surface Area: 106 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 367.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-015  (Modified Grain method)
    Subcooled liquid VP: 4.75E-012 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):  5.697
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.913E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -18.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8919
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8713  (months      )
   Biowin4 (Primary Survey Model) :   3.1716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  6.33E-010 Pa (4.75E-012 mm Hg)
  Log Koa (Koawin est  ): 21.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+003 
       Octanol/air (Koa) model:  5.94E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8120 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  4.763E+008
      Log Koc:  8.678 

 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 = 1.305 (BCF = 20.19)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+017  hours   (1.33E+016 days)
    Half-Life from Model Lake : 3.483E+018  hours   (1.451E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       8.41e-009       0.0874       1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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