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Search term: MF = 'C_{16}H_{16}N_{4}O_{2}'
ChemSpider 2D Image | 3,6-bis(phenoxymethyl)-1,2-dihydro-1,2,4,5-tetrazine | C16H16N4O2

3,6-bis(phenoxymethyl)-1,2-dihydro-1,2,4,5-tetrazine

  • Molecular FormulaC16H16N4O2
  • Average mass296.324 Da
  • Monoisotopic mass296.127319 Da
  • ChemSpider ID611929

More details:

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

1,2,4,5-Tetrazine, 1,2-dihydro-3,6-bis(phenoxymethyl)-
1,2,4,5-Tetrazine, 1,4-dihydro-3,6-bis(phenoxymethyl)- [ACD/Index Name]
3,6-bis(phenoxymethyl)-1,2-dihydro-1,2,4,5-tetrazine
3,6-Bis(phenoxymethyl)-1,4-dihydro-1,2,4,5-tetrazin [German] [ACD/IUPAC Name]
3,6-Bis(phenoxymethyl)-1,4-dihydro-1,2,4,5-tetrazine [ACD/IUPAC Name]
3,6-Bis(phénoxyméthyl)-1,4-dihydro-1,2,4,5-tétrazine [French] [ACD/IUPAC Name]
[2-BENZYL-6A-HYDROXY-8,10-DIMETHYL-7-OXO-11A-(PROP-1-EN-2-YL)-3A,6,6A,7,9A,10,11,11A-OCTAHYDRO-3BH-2,9B-EPOXYAZULENO[4',5':5,6]BENZO[1,2-D][1,3]DIOXOL-5-YL]METHYL(4-HYDROXYPHENYL)ACETATE
{[6-(phenoxymethyl)-1,2-dihydro-1,2,4,5-tetraazin-3-yl]methoxy}benzene
3,6-bis(phenoxymethyl)-1,2-dihydro-1,2,4,5-tetraazine
3,6-Bis-phenoxymethyl-1,2-dihydro-[1,2,4,5]tetrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2190/0092130 [DBID]
BAS 00931448 [DBID]
BIM-0024443.P001 [DBID]
CBMicro_024496 [DBID]
ZINC00083721 [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: 454.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.8±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 83.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.07
    ACD/KOC (pH 5.5): 287.12
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.07
    ACD/KOC (pH 7.4): 287.12
    Polar Surface Area: 67 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 236.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-011  (Modified Grain method)
    Subcooled liquid VP: 9.88E-009 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):  57.06
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  592.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.460E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1265
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4020
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7262
 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):  1.32E-006 Pa (9.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.0237 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 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    :  7.656E+004
      Log Koc:  4.884 

 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 = 1.423 (BCF = 26.46)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+010  hours   (6.873E+008 days)
    Half-Life from Model Lake : 1.799E+011  hours   (7.498E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       6.33e-005       1.4          1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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