Scoparone C11H10O4 structure

C11H10O4 structure
Molecular Formula C11H10O4
Average mass 206.195 Da
Density 1.2±0.1 g/cm3
Boiling Point 369.2±42.0 °C at 760 mmHg
Flash Point 166.8±27.9 °C
Molar Refractivity 53.1±0.3 cm3
Polarizability 21.1±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 165.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1752 (estimated with error: 89) NIST Spectra mainlib_238711, replib_51710, replib_270909, replib_333495
    • Retention Index (Normal Alkane):

      2028 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 160 C; End T: 260 C; CAS no: 120081; 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
      1984 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 120081; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
    • Retention Index (Linear):

      2018.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 120081; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 369.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 166.8±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.02
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.02
Polar Surface Area: 45 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 165.1±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) = 1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 345.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 102.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method)
 MP (exp database): 145.5 deg C
 Subcooled liquid VP: 0.000169 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): 4172
 log Kow used: 1.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 214.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.43E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.16 (KowWin est)
 Log Kaw used: -6.003 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.163
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0874
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7675 (weeks )
 Biowin4 (Primary Survey Model) : 3.9334 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8625
 Biowin6 (MITI Non-Linear Model): 0.8809
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8669
 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): 0.0225 Pa (0.000169 mm Hg)
 Log Koa (Koawin est ): 7.163
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000133 
 Octanol/air (Koa) model: 3.57E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00479 
 Mackay model : 0.0105 
 Octanol/air (Koa) model: 0.000286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.9752 E-12 cm3/molecule-sec
 Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.144 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): 0.00766 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 75.58
 Log Koc: 1.878 

 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 = 0.192 (BCF = 1.554)
 log Kow used: 1.16 (estimated)

 Volatilization from Water:
 Henry LC: 2.43E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.46E+004 hours (1442 days)
 Half-Life from Model Lake : 3.776E+005 hours (1.573E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.292 5.08 1000 
 Water 37.2 360 1000 
 Soil 62.4 720 1000 
 Sediment 0.0775 3.24e+003 0 
 Persistence Time: 472 hr




 

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