ChemSpider 2D Image | apolo | C14H8Cl2N4

apolo

  • Molecular FormulaC14H8Cl2N4
  • Average mass303.146 Da
  • Monoisotopic mass302.012604 Da
  • ChemSpider ID66321

More details:

Featured data source
The Merck Index Online

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

1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)- [ACD/Index Name]
277-728-2 [EINECS]
3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine [ACD/IUPAC Name]
3,6-Bis(2-chlorophényl)-1,2,4,5-tétrazine [French] [ACD/IUPAC Name]
3,6-Bis(2-chlorphenyl)-1,2,4,5-tetrazin [German] [ACD/IUPAC Name]
7137128 [Beilstein]
74115-24-5 [RN]
apolo
Appollo 50 SC
bis(2-chlorophenyl)-1,2,4,5-tetrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36763_RIEDEL [DBID]
Caswell No. 593A [DBID]
EPA Pesticide Chemical Code 125501 [DBID]
NC 21314 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Synthetic Compound; Acaricide Toxin, Toxin-Target Database T3D3811

    • Chemical Class:

      A tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by <ital>o</ital>-chlorophenyl groups. ChEBI CHEBI:39315
      A tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. ChEBI CHEBI:39315

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 290.4±18.5 °C
Index of Refraction: 1.635
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.47
ACD/KOC (pH 5.5): 2066.42
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.47
ACD/KOC (pH 7.4): 2066.42
Polar Surface Area: 52 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 216.8±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) =  2.70
    Log Kow (Exper. database match) =  3.10
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-009  (Modified Grain method)
    MP  (exp database):  182 deg C
    VP  (exp database):  9.75E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 3.48E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.5
       log Kow used: 3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6777 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.90E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.931E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (exp database)
  Log Kaw used:  -7.797  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2384
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.0797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1116
   Biowin6 (MITI Non-Linear Model):   0.0033
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 10.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0989 E-12 cm3/molecule-sec
      Half-Life =     5.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.454E+005
      Log Koc:  5.810 

 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 = 1.687 (BCF = 48.64)
       log Kow used: 3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  3.9E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.614E+006  hours   (1.089E+005 days)
    Half-Life from Model Lake : 2.851E+007  hours   (1.188E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0104          122          1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.328           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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