2-Phenyl-1-butanol C10H14O structure

C10H14O structure
Molecular Formula C10H14O
Average mass 150.218 Da
Density 1.0±0.1 g/cm3
Boiling Point 235.0±0.0 °C at 760 mmHg
Flash Point 101.7±0.0 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 153.5±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1270 (estimated with error: 41) NIST Spectra mainlib_237874, replib_156642
    • Retention Index (Normal Alkane):

      1262 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2035941; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2035941; 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
      1251.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 2035941; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1261 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 2035941; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      1950 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 2035941; 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
      2005.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 2035941; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 235.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.519
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.06
ACD/KOC (pH 5.5): 368.90
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.06
ACD/KOC (pH 7.4): 368.90
Polar Surface Area: 20 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 153.5±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) = 2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 250.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00322 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1885
 log Kow used: 2.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1842.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.09E-007 atm-m3/mole
 Group Method: 1.99E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.376E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.48 (KowWin est)
 Log Kaw used: -4.682 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.162
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0175
 Biowin2 (Non-Linear Model) : 0.9875
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9743 (weeks )
 Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5569
 Biowin6 (MITI Non-Linear Model): 0.7180
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6009
 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): 0.417 Pa (0.00313 mm Hg)
 Log Koa (Koawin est ): 7.162
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.19E-006 
 Octanol/air (Koa) model: 3.56E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00026 
 Mackay model : 0.000575 
 Octanol/air (Koa) model: 0.000285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.0379 E-12 cm3/molecule-sec
 Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.844 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000417 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 92.29
 Log Koc: 1.965 

 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 = 0.556 (BCF = 3.597)
 log Kow used: 2.48 (estimated)

 Volatilization from Water:
 Henry LC: 1.99E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3607 hours (150.3 days)
 Half-Life from Model Lake : 3.945E+004 hours (1644 days)

 Removal In Wastewater Treatment:
 Total removal: 3.05 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.94 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.11 19.7 1000 
 Water 24.6 360 1000 
 Soil 74.1 720 1000 
 Sediment 0.166 3.24e+003 0 
 Persistence Time: 516 hr




 

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