ChemSpider 2D Image | 6389 | C10H6Cl3N3

6389

  • Molecular FormulaC10H6Cl3N3
  • Average mass274.534 Da
  • Monoisotopic mass272.962738 Da
  • ChemSpider ID2298566
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-1-(b,2,4-Trichlorostyryl)-1H-1,2,4-triazole
(Z)-1-(β,2,4-Trichlorostyryl)-1H-1,2,4-triazole
1-[(Z)-2-Chlor-2-(2,4-dichlorphenyl)vinyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-[(Z)-2-Chloro-2-(2,4-dichlorophenyl)vinyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
1-[(Z)-2-Chloro-2-(2,4-dichlorophényl)vinyl]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
117857-45-1 [RN]
1H-1,2,4-Triazole, 1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]- [ACD/Index Name]
6389
loreclezole
(Z)-1-(2-chloro-2-(2,4-dichlorophenyl)ethenyl)-1H-1,2,4-triazole
More...

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

6DJ32STZ5W [DBID]
NCGC00025098-01 [DBID]
R 72063 [DBID]
R-72063 [DBID]
Tocris-1295 [DBID]
UNII:6DJ32STZ5W [DBID]
UNII-6DJ32STZ5W [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.0±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.86
ACD/KOC (pH 5.5): 1453.80
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.90
ACD/KOC (pH 7.4): 1454.10
Polar Surface Area: 31 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 184.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  15.98
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.492 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1406
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0061  (months      )
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0439
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5338
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 8.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  6.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2562 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.603600 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.632 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 2.034 (BCF = 108.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2847  hours   (118.6 days)
    Half-Life from Model Lake : 3.119E+004  hours   (1300 days)

 Removal In Wastewater Treatment:
    Total removal:              14.24  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           4.85         1000       
   Water     14              1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  1.37            1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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