ChemSpider 2D Image | 4,4'-(1,2,4,5-Tetrazine-3,6-diyl)diphenol | C14H10N4O2

4,4'-(1,2,4,5-Tetrazine-3,6-diyl)diphenol

  • Molecular FormulaC14H10N4O2
  • Average mass266.255 Da
  • Monoisotopic mass266.080383 Da
  • ChemSpider ID12273317

More details:

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

4,4'-(1,2,4,5-Tetrazin-3,6-diyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,2,4,5-Tetrazine-3,6-diyl)diphenol [ACD/IUPAC Name]
4,4'-(1,2,4,5-Tétrazine-3,6-diyl)diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-(1,2,4,5-tetrazine-3,6-diyl)bis- [ACD/Index Name]
118795-59-8 [RN]
4-[6-(4-hydroxyphenyl)-1,2,4,5-tetraazin-3-yl]phenol
4-[6-(4-ketocyclohexa-2,5-dien-1-ylidene)-1,2-dihydro-1,2,4,5-tetrazin-3-ylidene]cyclohexa-2,5-dien-1-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 571.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 299.3±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.59
    ACD/KOC (pH 5.5): 241.45
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.12
    Polar Surface Area: 92 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 76.2±3.0 dyne/cm
    Molar Volume: 189.8±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  2.981e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.499E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -14.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8524
   Biowin2 (Non-Linear Model)     :   0.7398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  7.36E-008 Pa (5.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.8 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0840 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.193E+005
      Log Koc:  5.792 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+013  hours   (1.288E+012 days)
    Half-Life from Model Lake : 3.373E+014  hours   (1.405E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.52e-007       5.34         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

    Click to predict properties on the Chemicalize site


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