Found 61 results

Search term: MF = 'C_{11}H_{7}Cl_{2}N_{5}S'
ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-6-methyl[1,2,4]triazolo[1,5-a][1,3,5]triazine-7(6H)-thione | C11H7Cl2N5S

2-(2,4-Dichlorophenyl)-6-methyl[1,2,4]triazolo[1,5-a][1,3,5]triazine-7(6H)-thione

  • Molecular FormulaC11H7Cl2N5S
  • Average mass312.178 Da
  • Monoisotopic mass310.979919 Da
  • ChemSpider ID8694542

More details:

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

[1,2,4]Triazolo[1,5-a][1,3,5]triazine-7(6H)-thione, 2-(2,4-dichlorophenyl)-6-methyl- [ACD/Index Name]
2-(2,4-Dichlorophenyl)-6-methyl[1,2,4]triazolo[1,5-a][1,3,5]triazine-7(6H)-thione [ACD/IUPAC Name]
2-(2,4-Dichlorophényl)-6-méthyl[1,2,4]triazolo[1,5-a][1,3,5]triazine-7(6H)-thione [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-6-methyl[1,2,4]triazolo[1,5-a][1,3,5]triazin-7(6H)-thion [German] [ACD/IUPAC Name]
2-(2,4-Dichloro-phenyl)-6-methyl-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione

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

Density: 1.7±0.1 g/cm3
Boiling Point: 476.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±31.5 °C
Index of Refraction: 1.791
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.83
ACD/KOC (pH 5.5): 529.42
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.83
ACD/KOC (pH 7.4): 529.42
Polar Surface Area: 78 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 186.4±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-007 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):  5067
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -8.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0419  (months      )
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0401
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8627
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.0065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0961 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.234E+004
      Log Koc:  4.091 

 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 = 0.491 (BCF = 3.098)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.154E+007  hours   (1.314E+006 days)
    Half-Life from Model Lake : 3.441E+008  hours   (1.434E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00275         2.98         1000       
   Water     33.6            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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