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Search term: 129558-76-5 (Found by approved synonym)

ChemSpider 2D Image | tolfenpyrad | C21H22ClN3O2

tolfenpyrad

  • Molecular FormulaC21H22ClN3O2
  • Average mass383.871 Da
  • Monoisotopic mass383.140045 Da
  • ChemSpider ID8286062

More details:






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

129558-76-5 [RN]
13666608
1H-Pyrazole-5-carboxamide, 4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]- [ACD/Index Name]
4-Chlor-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
4-Chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-3-éthyl-1-méthyl-N-[4-(4-méthylphénoxy)benzyl]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-Chloro-3-ethyl-1-methyl-N-[4-(p-tolyloxy)benzyl]pyrazole-5-carboxamide
4-Chloro-3-ethyl-1-methyl-N-{[4-(4-methylphenoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide
MFCD08273850 [MDL number]
More...

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

OHA74571QT [DBID]
OMI 88 [DBID]
CCRIS 4693 [DBID]
UNII:OHA74571QT [DBID]
UNII-OHA74571QT [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28833]
      White powder Chemodex T0122
    • Safety:

      20/21/22 Novochemy [NC-28833]
      20/21/36/37/39 Novochemy [NC-28833]
      GHS07; GHS09 Novochemy [NC-28833]
      H332; H403 Novochemy [NC-28833]
      IRRITANT Matrix Scientific 089898
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-28833]
      R52/53 Novochemy [NC-28833]
      Warning Novochemy [NC-28833]
    • Chemical Class:

      An aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. ChEBI CHEBI:38628
    • Bio Activity:

      Others MedChem Express HY-17516
      Tolfenpyrad is a pesticide that was first approved in 2002 in Japan under the trade name of Hachi-hachi. MedChem Express http://www.medchemexpress.com/Azithromycin.html, HY-17516
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      3106 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 129558765; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2569.71
ACD/KOC (pH 5.5): 9602.65
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2569.71
ACD/KOC (pH 7.4): 9602.62
Polar Surface Area: 56 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 315.7±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  0.01186
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8822  (months      )
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3795
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  1.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7290 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.885E+004
      Log Koc:  4.589 

 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 = 4.270 (BCF = 1.86e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.648E+009  hours   (3.186E+008 days)
    Half-Life from Model Lake : 8.343E+010  hours   (3.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.000288        4.37         1000       
   Water     1.65            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 5.79e+003 hr




                    

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