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Piperonyl butoxide

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

More details:

Featured data source

Names and Synonyms
Database ID(s)

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]

2-(2-Butoxyethoxy)ethyl (6-propylpiperonyl) ether

200-076-7 [EINECS]

288063 [Beilstein]

4,5-Methylenedioxy-2-propylbenzyldiethyleneglycol butyl ether

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]

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

ENT 14250 [DBID]

XS8050000 [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]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Boiling Point:

Experimental Flash Point:

171 °C Alfa Aesar

171 °F (77.2222 °C) Alfa Aesar H60771
Experimental Refraction Index:

1.498 Sigma-Aldrich ALDRICH-291102
Experimental Solubility:

10 mM in DMSO MedChem Express http://www.medchemexpress.com/Nialamide.html, HY-B1198
Experimental Density:

1.059 g/mL Alfa Aesar H60771

Miscellaneous

Toxicity:

Organic Compound; Pesticide; Ether; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4524

Safety:

Target Organs:

Others TargetMol T0727

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, version: 14.00

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

Click to predict properties on the Chemicalize site

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Piperonyl butoxide

More details:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Experimental Solubility:

Experimental Density:

Toxicity:

Safety:

Target Organs:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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