ChemSpider 2D Image | Ro64-5229 | C17H19Cl2N3O

Ro64-5229

  • Molecular FormulaC17H19Cl2N3O
  • Average mass352.258 Da
  • Monoisotopic mass351.090515 Da
  • ChemSpider ID8603476

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(Z)-2-(cycloheptyloxy)-2-(2,6-dichlorophenyl)ethenyl]-1H-1,2,4-triazole
1-[(Z)-2-(Cycloheptyloxy)-2-(2,6-dichlorophenyl)vinyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
1-[(Z)-2-(Cycloheptyloxy)-2-(2,6-dichlorophényl)vinyl]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-[(Z)-2-(Cycloheptyloxy)-2-(2,6-dichlorphenyl)vinyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[(Z)-2-(cycloheptyloxy)-2-(2,6-dichlorophenyl)ethenyl]- [ACD/Index Name]
Ro64-5229
(Z)-1-(2-(cycloheptyloxy)-2-(2,6-dichlorophenyl)vinyl)-1H-1,2,4-triazole
(Z)-1-[2-Cycloheptyloxy-2-(2,6-dichlorophenyl)ethenyl]-1H-1,2,4-triazole
[246852-46-0] [RN]
1-[(Z)-2-cycloheptyloxy-2-(2,6-dichlorophenyl)ethenyl]-1,2,4-triazole
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2913
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 2913
      Glutamate (Metabotropic) Receptors Tocris Bioscience 2913
      Selective, non-competitive mGlu2 antagonist Tocris Bioscience 2913
      Selective, non-competitive mGlu2 antagonist. Inhibits GTP?35S binding to mGlu2-containing membranes (IC50 = 0.11 ?M). Tocris Bioscience 2913
      Selective, non-competitive mGlu2 antagonist. Inhibits GTPgamma35S binding to mGlu2-containing membranes (IC50 = 0.11 muM). Tocris Bioscience 2913

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2542.67
ACD/KOC (pH 5.5): 9522.61
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2549.72
ACD/KOC (pH 7.4): 9549.02
Polar Surface Area: 40 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 266.1±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  0.2597
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1324
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9988  (months      )
   Biowin4 (Primary Survey Model) :   2.9991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1440
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4570
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.00729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3591 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.158E+005
      Log Koc:  5.334 

 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 = 3.235 (BCF = 1717)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+004  hours   (432 days)
    Half-Life from Model Lake : 1.133E+005  hours   (4720 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00401         0.195        1000       
   Water     8.17            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  31.6            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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