Herniarin C10H8O3 structure

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C10H8O3 structure
Molecular Formula C10H8O3
Average mass 176.169 Da
Density 1.2±0.1 g/cm3
Boiling Point 335.3±37.0 °C at 760 mmHg
Flash Point 138.6±21.1 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 44.4±3.0 dyne/cm
Molar Volume 141.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      320 FooDB FDB000963
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      118 °C TCI M1723
      117-120 °C Alfa Aesar
      119 °C Jean-Claude Bradley Open Melting Point Dataset 6236
      118-120 °C Matrix Scientific
      117-120 °C Alfa Aesar A15441
      118-120 °C Matrix Scientific 057119
      118-120 °C SynQuest 73728, 2H23-1-10
      117 °C Biosynth M-3330
      117-118 °C FooDB FDB000963
    • Experimental LogP:

      1.777 Vitas-M STK374268
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      118 °C TCI
      118 °C TCI M1723
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 057119
      P261; P262 Biosynth M-3330
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15441
    • Chemical Class:

      coumarin Microsource
      [00210874]
    • Drug Status:

      undetermined activity Microsource
      [00210874]
    • Compound Source:

      Herniaria spp. Microsource
      [00210874]
  • Gas Chromatography
    • Retention Index (Kovats):

      1563 (estimated with error: 89) NIST Spectra mainlib_238552, replib_74729
    • Retention Index (Normal Alkane):

      1673 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 250 C; CAS no: 531599; Active phase: OV-101; Data type: Normal alkane RI; Authors: Friedrich, J.E.; Acree, T.E.; Lavin, E.H., Selecting standards for gas chromatography – olfactometry, Am. Chem. Soc. Symp. Ser., 782, 2001, 148-155.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 531599; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri
      1744 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 0.9 K/min; Start T: 80 C; End T: 200 C; CAS no: 531599; Active phase: DB-5; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Orlita, A.; Sidwa-Gorycka, M.; Kumirska, J.; Malinski, E.; Siedlecka, E.M.; Gajdus, J.; Lojkowska, E.; Stepnowski, P., Identification of Ruta graveolens L. metabolites accumulated in the presence of abiotic elicitors, Biotechnol. Prog., 24, 2008, 128-133.) NIST Spectra nist ri
      2910 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 240 C; CAS no: 531599; Active phase: Supelcowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Naf, R.; Velluz, A., Phenols and lactones in Italo-Mitcham peppermint oil Mentha * piperita L., Flavour Fragr. J., 13, 1998, 203-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 10 min; CAS no: 531599; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 531599; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri
      2981 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 531599; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) 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: 335.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 138.6±21.1 °C
Index of Refraction: 1.572
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 18.00
ACD/KOC (pH 5.5): 275.53
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 18.00
ACD/KOC (pH 7.4): 275.53
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 141.1±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) = 1.59
 Log Kow (Exper. database match) = 1.74
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00024 (Modified Grain method)
 Subcooled liquid VP: 0.000673 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): 1877
 log Kow used: 1.74 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 133 mg/L ( deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 389.9 mg/L
 Wat Sol (Exper. database match) = 133.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.11E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.74 (exp database)
 Log Kaw used: -4.775 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.515
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9698
 Biowin2 (Non-Linear Model) : 0.9989
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8919 (weeks )
 Biowin4 (Primary Survey Model) : 3.8996 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7644
 Biowin6 (MITI Non-Linear Model): 0.8383
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6730
 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): 0.0897 Pa (0.000673 mm Hg)
 Log Koa (Koawin est ): 6.515
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.34E-005 
 Octanol/air (Koa) model: 8.04E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00121 
 Mackay model : 0.00267 
 Octanol/air (Koa) model: 6.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.9603 E-12 cm3/molecule-sec
 Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.894 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 104
 Log Koc: 2.017 

 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 = 0.640 (BCF = 4.363)
 log Kow used: 1.74 (expkow database)

 Volatilization from Water:
 Henry LC: 4.11E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1892 hours (78.84 days)
 Half-Life from Model Lake : 2.075E+004 hours (864.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.538 4.88 1000 
 Water 34.7 360 1000 
 Soil 64.7 720 1000 
 Sediment 0.0963 3.24e+003 0 
 Persistence Time: 407 hr




 

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