ChemSpider 2D Image | 3,6-Dihydro-1,2,4,5-tetrazine | C2H4N4

3,6-Dihydro-1,2,4,5-tetrazine

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID403405

More details:






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

1,2,4,5-Tetrazine, 3,6-dihydro- [ACD/Index Name]
3,6-Dihydro-1,2,4,5-tetrazin [German] [ACD/IUPAC Name]
3,6-Dihydro-1,2,4,5-tetrazine [ACD/IUPAC Name]
3,6-Dihydro-1,2,4,5-tétrazine [French] [ACD/IUPAC Name]
72191-98-1 [RN]

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

AIDS018541 [DBID]
AIDS-018541 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 99.4±20.0 °C at 760 mmHg
Vapour Pressure: 44.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 4.8±22.6 °C
Index of Refraction: 1.717
Molar Refractivity: 21.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.51
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.66
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.66
Polar Surface Area: 49 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 54.4±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1090
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9594.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  385 Pa (2.89 mm Hg)
  Log Koa (Koawin est  ): 1.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-009 
       Octanol/air (Koa) model:  2.04E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-007 
       Mackay model           :  6.23E-007 
       Octanol/air (Koa) model:  1.63E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8680 E-12 cm3/molecule-sec
      Half-Life =     5.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456
      Log Koc:  0.163 

 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 = 0.778 (BCF = 5.997)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9576  hours   (57.46 min)
    Half-Life from Model Lake :      87.33  hours   (3.639 days)

 Removal In Wastewater Treatment:
    Total removal:              90.52  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.60  percent
    Total to Air:               89.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.6            137          1000       
   Water     56.1            900          1000       
   Soil      3.12            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 141 hr




                    

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