ChemSpider 2D Image | (Z)-3-butylidenephthalide | C12H12O2

(Z)-3-butylidenephthalide

  • Molecular FormulaC12H12O2
  • Average mass188.223 Da
  • Monoisotopic mass188.083725 Da
  • ChemSpider ID557578

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-3-butylidenephthalide
(3Z)-3-Butyliden-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3Z)-3-Butylidene-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3Z)-3-Butylidène-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3-butylidene- [ACD/Index Name]
1(3H)-Isobenzofuranone, 3-butylidene-, (3Z)- [ACD/Index Name]
208-991-3 [EINECS]
3-butylidenephthalide
3-Butylidenephthalide, (Z)-
551-08-6 [RN]
More...

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

3333 [DBID]
6GM611H175 [DBID]
NSC325307 [DBID]
UNII:6GM611H175 [DBID]
W333301_ALDRICH [DBID]
ZINC01573356 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1655 (estimated with error: 47) NIST Spectra mainlib_365983, mainlib_340454, replib_109357

    • Retention Index (Normal Alkane):

      1673 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 551086; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cho, S.-K.; Abd El-Aty, A.M.; Choi, J.-H.; Kim, M.R.; Shim, J.H., Optimized conditions for the extraction of secondary volatile metabolites in Angelica roots by accelerated solvent extraction, J. Pharm. Biomed. Anal., 44, 2007, 1154-1158., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 551086; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri
      1670 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 551086; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 551086; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1677 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 551086; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; El-Aty, A.M.A.; Choi, J.-H.; Lee, K.B.; Shim, J.H., Identification of volatile components in Angelica species using supercritical-CO2 fluid extraction and solid phase microextraction coupled to gas chromatography-mass spectrometry, Biomedical Chromatography, 20, 2006, 1267-1273.) NIST Spectra nist ri
      1678 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 551086; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 312.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 127.9±23.4 °C
Index of Refraction: 1.631
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.47
ACD/KOC (pH 5.5): 976.70
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.47
ACD/KOC (pH 7.4): 976.70
Polar Surface Area: 26 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 156.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000365 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):  353.5
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.337E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -2.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2218  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6342
   Biowin6 (MITI Non-Linear Model):   0.7161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2074
 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):  0.0487 Pa (0.000365 mm Hg)
  Log Koa (Koawin est  ): 4.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  1.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0360 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.9
      Log Koc:  2.944 

 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 = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.00013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.579  hours
    Half-Life from Model Lake :      197.7  hours   (8.238 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.92  percent
    Total to Air:                6.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           1.18         1000       
   Water     24.9            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 373 hr

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