Tetratriacontane C34H70 structure

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Molecular Formula C34H70
Average mass 478.920 Da
Density 0.8┬▒0.1 g/cm3
Boiling Point 482.4┬▒8.0 °C at 760 mmHg
Flash Point 345.3┬▒8.0 °C
Molar Refractivity 159.6┬▒0.3 cm3
Polarizability 63.3┬▒0.5 10-24cm3
Surface Tension 30.4┬▒3.0 dyne/cm
Molar Volume 589.8┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      73 ┬░C TCI T0687
      72-75 ┬░C Indofine
      [05-3400]
      ,
      [05-3400]
      72.6 ┬░C Jean-Claude Bradley Open Melting Point Dataset 17616
      72-75 ┬░C Indofine
      [05-3400]
      ,
      [05-3400]
      ,
      [05-3400]
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      73 ┬░C TCI
      73 ┬░C TCI T0687
  • Gas Chromatography
    • Retention Index (Kovats):

      3401 (estimated with error: 39) NIST Spectra mainlib_234130
    • Retention Index (Normal Alkane):

      3400 (Column class: All column type… (show more) s; CAS no: 14167590; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) 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: 482.4┬▒8.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.6 mmHg at 25°C
Enthalpy of Vaporization: 71.9┬▒0.8 kJ/mol
Flash Point: 345.3┬▒8.0 °C
Index of Refraction: 1.454
Molar Refractivity: 159.6┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 1
ACD/LogP: 18.82
ACD/LogD (pH 5.5): 17.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 17.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 63.3┬▒0.5 10-24cm3
Surface Tension: 30.4┬▒3.0 dyne/cm
Molar Volume: 589.8┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 17.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 496.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.76E-008 (Modified Grain method)
 MP (exp database): 72.6 deg C
 BP (exp database): 483 deg C
 Subcooled liquid VP: 2.19E-007 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): 7.97e-013
 log Kow used: 17.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.7894e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.76E+003 atm-m3/mole
 Group Method: 2.68E+004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.136E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 17.04 (KowWin est)
 Log Kaw used: 5.289 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.751
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7364
 Biowin2 (Non-Linear Model) : 0.4738
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7375 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6949 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8694
 Biowin6 (MITI Non-Linear Model): 0.9229
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8732
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.5985
 BioHC Half-Life (days) : 396.7734

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): 11.751
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 0.138 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.0236 E-12 cm3/molecule-sec
 Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.851 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.139E+009
 Log Koc: 9.617 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 17.04 (estimated)

 Volatilization from Water:
 Henry LC: 4.76E+003 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.233 hours
 Half-Life from Model Lake : 207.9 hours (8.661 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.0767 5.7 1000 
 Water 1.88 900 1000 
 Soil 28.7 1.8e+003 1000 
 Sediment 69.3 8.1e+003 0 
 Persistence Time: 3.15e+003 hr




 

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