UNII:AR294KAG3T C20H42 structure

C20H42 structure
Molecular Formula C20H42
Average mass 282.547 Da
Density 0.8±0.1 g/cm3
Boiling Point 329.7±5.0 °C at 760 mmHg
Flash Point 120.6±10.8 °C
Molar Refractivity 94.7±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 27.9±3.0 dyne/cm
Molar Volume 359.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1945 (estimated with error: 39) NIST Spectra mainlib_113882, replib_68917
    • Retention Index (Normal Alkane):

      1965.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 1560867; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic – mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      1966 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 320 C; CAS no: 1560867; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Chen, K.; Maran, U.; Carlson, D.A., QSPR Correlation and predictions of GC retention indexes for methyl-branched hydrocarbons produced by insects, Anal. Chem., 72(1), 2000, 101-109., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1560867; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      1963 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1560867; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
    • Retention Index (Linear):

      1964 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 1560867; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      1966 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 1560867; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 329.7±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.0±0.8 kJ/mol
Flash Point: 120.6±10.8 °C
Index of Refraction: 1.440
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 11.20
ACD/LogD (pH 5.5): 10.10
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7450088.00
ACD/LogD (pH 7.4): 10.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7450088.00
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 359.0±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) = 10.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 326.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 39.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000692 (Modified Grain method)
 Subcooled liquid VP: 0.000935 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): 1.087e-005
 log Kow used: 10.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3013e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.02E+001 atm-m3/mole
 Group Method: 2.56E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.367E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.09 (KowWin est)
 Log Kaw used: 3.567 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.523
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7215
 Biowin2 (Non-Linear Model) : 0.6985
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8731 (weeks )
 Biowin4 (Primary Survey Model) : 3.7091 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6127
 Biowin6 (MITI Non-Linear Model): 0.7683
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5296
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5525
 BioHC Half-Life (days) : 35.6878

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.125 Pa (0.000935 mm Hg)
 Log Koa (Koawin est ): 6.523
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.41E-005 
 Octanol/air (Koa) model: 8.18E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000868 
 Mackay model : 0.00192 
 Octanol/air (Koa) model: 6.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.2326 E-12 cm3/molecule-sec
 Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.087 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.582E+005
 Log Koc: 5.818 

 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 = 0.577 (BCF = 3.774)
 log Kow used: 10.09 (estimated)

 Volatilization from Water:
 Henry LC: 90.2 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.715 hours
 Half-Life from Model Lake : 159.7 hours (6.653 days)

 Removal In Wastewater Treatment:
 Total removal: 94.75 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 89.26 percent
 Total to Air: 4.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.345 10.2 1000 
 Water 3.74 360 1000 
 Soil 27.8 720 1000 
 Sediment 68.1 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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