ChemSpider 2D Image | pyridaben | C19H25ClN2OS

pyridaben

  • Molecular FormulaC19H25ClN2OS
  • Average mass364.933 Da
  • Monoisotopic mass364.137604 Da
  • ChemSpider ID82852

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2E4JBA5272
2-tert-Butyl-5-(4-tert-butylbenzylthio)-4-chloropyridazin-3(2H)-one
2-tert-Butyl-5-[(4-tert-butylbenzyl)sulfanyl]-4-chloro-3(2H)-pyridazinone
2-tert-butyl-5-[(4-tert-butylbenzyl)sulfanyl]-4-chloropyridazin-3(2H)-one
2-tert-Butyl-5-[(4-tert-butylbenzyl)sulfanyl]-4-chlorpyridazin-3(2H)-on
3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]- [ACD/Index Name]
405-700-3 [EINECS]
4-Chlor-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-3(2H)-pyridazinone
4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NC 129 [DBID]
. [DBID]
46047_RIEDEL [DBID]
HSDB 7052 [DBID]
NCI 129 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Ether; Ester; Insecticide; Synthetic Compound Toxin, Toxin-Target Database T3D3915
  • Gas Chromatography
    • Retention Index (Kovats):

      2763 (estimated with error: 89) NIST Spectra mainlib_318720, replib_290303, replib_378635
    • Retention Index (Normal Alkane):

      2652.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 96489713; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2621.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 96489713; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      2658.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 96489713; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2664.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 96489713; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2636.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 96489713; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2634 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 96489713; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.8±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7987.35
ACD/KOC (pH 5.5): 21623.72
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7987.35
ACD/KOC (pH 7.4): 21623.72
Polar Surface Area: 58 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 323.5±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) =  5.47
    Log Kow (Exper. database match) =  6.37
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    MP  (exp database):  111.5 deg C
    VP  (exp database):  1.18E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 8.46E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01826
       log Kow used: 6.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.012 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46398 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.52E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.705E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (exp database)
  Log Kaw used:  -2.512  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0946
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7953  (months      )
   Biowin4 (Primary Survey Model) :   2.9137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2451
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6741
 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):  0.00113 Pa (8.46E-006 mm Hg)
  Log Koa (Koawin est  ): 8.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0876 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8263 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+005
      Log Koc:  5.319 

 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 = 4.205 (BCF = 1.603e+004)
       log Kow used: 6.37 (expkow database)

 Volatilization from Water:
    Henry LC:  7.52E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      16.82  hours
    Half-Life from Model Lake :      343.7  hours   (14.32 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.42  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0622          6.06         1000       
   Water     2.06            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 4.17e+003 hr




                    

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