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ChemSpider 2D Image | AI9050000 | C10H10O4

AI9050000

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID9101

More details:






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

1,3-Benzodioxol-5-ylmethyl acetate [ACD/IUPAC Name]
1,3-Benzodioxol-5-ylmethyl-acetat [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-methanol, acetate [ACD/Index Name]
206-312-5 [EINECS]
326-61-4 [RN]
Acétate de 1,3-benzodioxol-5-ylméthyle [French] [ACD/IUPAC Name]
AI9050000
MFCD00014574
Piperonyl Acetate
(3,4-Methylenedioxy)benzyl acetate
More...

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

090XZ4C7VN [DBID]
2912 [DBID]
337919_ALDRICH [DBID]
AI3-05703 [DBID]
BRN 0384173 [DBID]
CCRIS 6269 [DBID]
FEMA No. 2912 [DBID]
NCGC00091841-01 [DBID]
NSC 406725 [DBID]
NSC10249 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1504 (estimated with error: 89) NIST Spectra mainlib_379292
      1530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 8 min; Start time: 3 min; CAS no: 326614; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Staack, R.F.; Maurer, H.H., New designer drug 1-(3,4-methylenedioxybenzyl) piperazine (MDBP): studies on its metabolism and toxicological detection in rat urine using gas chromatography/mass spectrometry, J. Mass Spectrom., 39, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1485 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 326614; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2325 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 326614; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1514 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 326614; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      2344 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 326614; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 118.1±18.8 °C
Index of Refraction: 1.543
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.66
ACD/KOC (pH 5.5): 260.68
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.66
ACD/KOC (pH 7.4): 260.68
Polar Surface Area: 45 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 153.4±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00429 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):  692.8
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0931
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8577
   Biowin6 (MITI Non-Linear Model):   0.9244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8708
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.572 Pa (0.00429 mm Hg)
  Log Koa (Koawin est  ): 8.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-006 
       Octanol/air (Koa) model:  5.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000419 
       Octanol/air (Koa) model:  0.004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9454 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.65
      Log Koc:  1.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.950 (BCF = 8.912)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.42  hours   (1.768 days)
    Half-Life from Model Lake :      579.6  hours   (24.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.644           5.14         1000       
   Water     29.9            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 404 hr




                    

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