ChemSpider 2D Image | Pyriproxyfen | C20H19NO3

Pyriproxyfen

  • Molecular FormulaC20H19NO3
  • Average mass321.370 Da
  • Monoisotopic mass321.136505 Da
  • ChemSpider ID82851

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Featured data source



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

2-{[1-(4-Phenoxyphenoxy)-2-propanyl]oxy}pyridin [German] [ACD/IUPAC Name]
2-{[1-(4-Phenoxyphenoxy)-2-propanyl]oxy}pyridine [ACD/IUPAC Name]
2-{[1-(4-Phénoxyphénoxy)-2-propanyl]oxy}pyridine [French] [ACD/IUPAC Name]
2-{[1-(4-Phenoxyphenoxy)propan-2-yl]oxy}pyridin
2-{[1-(4-Phenoxyphenoxy)propan-2-yl]oxy}pyridine
95737-68-1 [RN]
Pyridine, 2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]- [ACD/Index Name]
Pyriproxyfen [BSI] [ISO] [Wiki]
2-((1-(4-Phenoxyphenoxy)propan-2-yl)oxy)pyridine
2-(1-methyl-2-(4-phenoxyphenoxy)ethoxy)pyridine
More...

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

S 9318 [DBID]
34174_RIEDEL [DBID]
HSDB 7053 [DBID]
OMS 3019 [DBID]
S 31183 [DBID]
S 9138 [DBID]
SK 591 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      410 LKT Labs [P9767]
      50/53 LKT Labs [P9767]
      N LKT Labs [P9767]
      UN 3077 9/PG 3 LKT Labs [P9767]
  • Gas Chromatography
    • Retention Index (Kovats):

      2510 (estimated with error: 89) NIST Spectra mainlib_366493, replib_290443, replib_378656
    • Retention Index (Normal Alkane):

      2523.2 (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: 95737681; 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
      2574 (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: 95737681; 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
      2578 (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: 95737681; 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
      2536.9 (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: 95737681; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 165.4±16.2 °C
Index of Refraction: 1.581
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1486.13
ACD/KOC (pH 5.5): 6464.87
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1505.23
ACD/KOC (pH 7.4): 6547.95
Polar Surface Area: 41 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 279.0±3.0 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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    MP  (exp database):  46 deg C
    VP  (exp database):  2.18E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 3.52E-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):  0.1685
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -7.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9638
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.6016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7694
 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):  0.000469 Pa (3.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  3.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2359 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.052E+005
      Log Koc:  5.608 

 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 = 3.571 (BCF = 3724)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+006  hours   (6.898E+004 days)
    Half-Life from Model Lake : 1.806E+007  hours   (7.525E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00197         4.92         1000       
   Water     3.88            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 4.34e+003 hr




                    

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