ChemSpider 2D Image | Gamendazole | C18H11Cl2F3N2O2

Gamendazole

  • Molecular FormulaC18H11Cl2F3N2O2
  • Average mass415.193 Da
  • Monoisotopic mass414.014954 Da
  • ChemSpider ID9387234
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[1-(2,4-Dichlorbenzyl)-6-(trifluormethyl)-1H-indazol-3-yl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[1-(2,4-Dichlorobenzyl)-6-(trifluoromethyl)-1H-indazol-3-yl]acrylic acid [ACD/IUPAC Name]
(E)-3-[1-[(2,4-Dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
2-Propenoic acid, 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-3-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[1-(2,4-dichlorobenzyl)-6-(trifluorométhyl)-1H-indazol-3-yl]acrylique [French] [ACD/IUPAC Name]
Gamendazole [Wiki]
trans-3-(1-Benzyl-6-(trifluoromethyl)-1H-indazol-3-yl)acrylic acid)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 48.47
ACD/KOC (pH 5.5): 142.45
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 4.89
Polar Surface Area: 55 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 279.5±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.06559
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -9.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2627
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7201  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2715
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5087
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2724 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.9324 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.149 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.283E+004
      Log Koc:  4.632 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+008  hours   (6.991E+006 days)
    Half-Life from Model Lake :  1.83E+009  hours   (7.627E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.000343        6.74         1000       
   Water     1.44            4.32e+003    1000       
   Soil      63.7            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 1.23e+004 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form