ChemSpider 2D Image | 1,2,4,5-Tetrazine | C2H2N4

1,2,4,5-Tetrazine

  • Molecular FormulaC2H2N4
  • Average mass82.064 Da
  • Monoisotopic mass82.027946 Da
  • ChemSpider ID8906

More details:






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

1,2,4,5-Tetrazin [German] [ACD/IUPAC Name]
1,2,4,5-Tetrazine [ACD/Index Name] [ACD/IUPAC Name]
1,2,4,5-Tétrazine [French] [ACD/IUPAC Name]
"1,2,4,5-TETRAZINE"|"1,2,4,5-TETRAZINE"
[290-96-0]
1,2,4,5-tetraazine
290-96-0 [RN]
29924-67-2 [RN]
MFCD01682602
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 217.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 108.1±15.6 °C
Index of Refraction: 1.509
Molar Refractivity: 18.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.99
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 52 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 62.3±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) =  -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.37  (Modified Grain method)
    Subcooled liquid VP: 0.45 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):  4.045e+005
       log Kow used: -2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.878E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (KowWin est)
  Log Kaw used:  -4.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7085
   Biowin2 (Non-Linear Model)     :   0.8633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.5979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  60 Pa (0.45 mm Hg)
  Log Koa (Koawin est  ): 2.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-008 
       Octanol/air (Koa) model:  9.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  7.73E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1500 E-12 cm3/molecule-sec
      Half-Life =    71.307 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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: -2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1099  hours   (45.79 days)
    Half-Life from Model Lake : 1.207E+004  hours   (502.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.16            1.71e+003    1000       
   Water     42.6            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 438 hr




                    

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