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ChemSpider 2D Image | Piperonyl butoxide | C19H30O5

Piperonyl butoxide

  • Molecular FormulaC19H30O5
  • Average mass338.439 Da
  • Monoisotopic mass338.209320 Da
  • ChemSpider ID5590

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Featured data source



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

[3,4-(Methylenedioxy)-6-propylbenzyl] Butyl Diethyleneglycol Ether
1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl- [ACD/Index Name]
5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole
5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole
5-{[2-(2-Butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-{[2-(2-Butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole [ACD/IUPAC Name]
5-{[2-(2-Butoxyéthoxy)éthoxy]méthyl}-6-propyl-1,3-benzodioxole [French] [ACD/IUPAC Name]
51-03-6 [RN]
6-Propylpiperonyl butyl diethylene glycol ether
a-[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 14250 [DBID]
291102_ALDRICH [DBID]
45626_RIEDEL [DBID]
80850_FLUKA [DBID]
AI3-14250 [DBID]
BRN 0288063 [DBID]
Caswell No. 670 [DBID]
CCRIS 522 [DBID]
CHEBI:32687 [DBID]
D010882 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2473 (estimated with error: 68) NIST Spectra mainlib_245254, replib_107155, replib_232924, replib_157375
      2366 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 51036; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2358 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 51036; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      2370.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 51036; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2407 (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: 51036; 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
      2385.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 51036; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri
      3235 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 51036; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) 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: 396.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 165.3±27.2 °C
Index of Refraction: 1.503
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 640.00
ACD/KOC (pH 5.5): 3550.32
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 640.00
ACD/KOC (pH 7.4): 3550.32
Polar Surface Area: 46 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 317.4±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) =  4.29
    Log Kow (Exper. database match) =  4.75
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  180 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6384
       log Kow used: 4.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14.3 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1961 mg/L
    Wat Sol (Exper. database match) =  14.30
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-011  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.641E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (exp database)
  Log Kaw used:  -8.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0287
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.2282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2886
 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):  0.000696 Pa (5.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  3.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0380 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.74
      Log Koc:  1.843 

 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 = 1.958 (BCF = 90.68)
       log Kow used: 4.75 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.396E+005  hours   (1.832E+004 days)
    Half-Life from Model Lake : 4.796E+006  hours   (1.998E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0136          2.4          1000       
   Water     9.92            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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