2-phenyloctane C14H22 structure – Flashcards

Flashcard maker : Tara Rose

Molecular Formula C14H22
Average mass 190.324 Da
Density 0.9±0.1 g/cm3
Boiling Point 252.6±7.0 °C at 760 mmHg
Flash Point 99.6±8.5 °C
Molar Refractivity 63.6±0.3 cm3
Polarizability 25.2±0.5 10-24cm3
Surface Tension 30.4±3.0 dyne/cm
Molar Volume 222.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1425 (estimated with error: 55) NIST Spectra mainlib_34669, replib_8185
      1358 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 95.4 C; CAS no: 777220; Active phase: Squalane; Data type: Kovats RI; Authors: Sojak, L.; Janak, J.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. II. Correlations between the structures and methylene group increments and differences in retention indices of isomers, J. Chromatogr., 135, 1977, 71-84.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 252.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.0±0.8 kJ/mol
Flash Point: 99.6±8.5 °C
Index of Refraction: 1.485
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18108.11
ACD/KOC (pH 5.5): 38848.31
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18108.11
ACD/KOC (pH 7.4): 38848.31
Polar Surface Area: 0 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 222.0±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) = 5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0213 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.4441
 log Kow used: 5.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.28398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.32E-002 atm-m3/mole
 Group Method: 6.89E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.201E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.90 (KowWin est)
 Log Kaw used: 0.247 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.653
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9481
 Biowin2 (Non-Linear Model) : 0.9893
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0241 (weeks )
 Biowin4 (Primary Survey Model) : 3.7786 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4251
 Biowin6 (MITI Non-Linear Model): 0.5201
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1488
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3591
 BioHC Half-Life (days) : 22.8587

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.8 Pa (0.021 mm Hg)
 Log Koa (Koawin est ): 5.653
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-006 
 Octanol/air (Koa) model: 1.1E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.87E-005 
 Mackay model : 8.57E-005 
 Octanol/air (Koa) model: 8.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1477 E-12 cm3/molecule-sec
 Half-Life = 0.756 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.072 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.22E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.827E+004
 Log Koc: 4.262 

 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 = 3.846 (BCF = 7022)
 log Kow used: 5.90 (estimated)

 Volatilization from Water:
 Henry LC: 0.0689 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.42 hours
 Half-Life from Model Lake : 131.2 hours (5.465 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.69 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 71.10 percent
 Total to Air: 25.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.21 18.1 1000 
 Water 7.41 360 1000 
 Soil 44.7 720 1000 
 Sediment 46.7 3.24e+003 0 
 Persistence Time: 747 hr




 

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