ChemSpider 2D Image | 3,6-Bis(2-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine | C14H10Cl2N4

3,6-Bis(2-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine

  • Molecular FormulaC14H10Cl2N4
  • Average mass305.162 Da
  • Monoisotopic mass304.028259 Da
  • ChemSpider ID15249180

More details:

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

1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)-1,2-dihydro- [ACD/Index Name]
3,6-bis-(2-Chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine
3,6-Bis(2-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine [ACD/IUPAC Name]
3,6-Bis(2-chlorophényl)-1,2-dihydro-1,2,4,5-tétrazine [French] [ACD/IUPAC Name]
3,6-Bis(2-chlorphenyl)-1,2-dihydro-1,2,4,5-tetrazin [German] [ACD/IUPAC Name]
74115-15-4 [RN]
[74115-15-4] [RN]
3,6-Bis(2-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
AE C522505
MFCD10000642

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

Density: 1.5±0.1 g/cm3
Boiling Point: 426.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.8±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.23
ACD/KOC (pH 5.5): 1894.25
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.60
ACD/KOC (pH 7.4): 1896.85
Polar Surface Area: 49 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 209.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-008 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):  0.4771
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2374
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1116  (months      )
   Biowin4 (Primary Survey Model) :   3.0768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4906
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2910 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.643E+005
      Log Koc:  5.561 

 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 = 3.249 (BCF = 1776)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+008  hours   (6.428E+006 days)
    Half-Life from Model Lake : 1.683E+009  hours   (7.012E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0017          1.99         1000       
   Water     5.73            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.2            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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