2-Methyl-1-octen-3-yne C9H14 structure – Flashcards

Flashcard maker : Sabrina Peterson

C9H14 structure
Molecular Formula C9H14
Average mass 122.207 Da
Density 0.8±0.1 g/cm3
Boiling Point 161.9±9.0 °C at 760 mmHg
Flash Point 40.4±12.9 °C
Molar Refractivity 41.3±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 155.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      900 (estimated with error: 39) NIST Spectra mainlib_342440, replib_144477
    • Retention Index (Normal Alkane):

      981 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 17603768; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) 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: 161.9±9.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.8 kJ/mol
Flash Point: 40.4±12.9 °C
Index of Refraction: 1.445
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.14
ACD/KOC (pH 5.5): 1817.47
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.14
ACD/KOC (pH 7.4): 1817.47
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 155.3±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) = 3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 11.74
 log Kow used: 3.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 47.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.74E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.712E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.97 (KowWin est)
 Log Kaw used: 0.287 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.683
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7978
 Biowin2 (Non-Linear Model) : 0.9576
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2274 (weeks )
 Biowin4 (Primary Survey Model) : 3.9405 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5100
 Biowin6 (MITI Non-Linear Model): 0.5943
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2901
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4819
 BioHC Half-Life (days) : 3.0334

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 600 Pa (4.5 mm Hg)
 Log Koa (Koawin est ): 3.683
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5E-009 
 Octanol/air (Koa) model: 1.18E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.81E-007 
 Mackay model : 4E-007 
 Octanol/air (Koa) model: 9.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.7840 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.369 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec
 Half-Life = 1.005 Days (at 7E11 mol/cm3)
 Half-Life = 24.116 Hrs
 Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 783.4
 Log Koc: 2.894 

 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 = 2.354 (BCF = 225.7)
 log Kow used: 3.97 (estimated)

 Volatilization from Water:
 Henry LC: 0.0474 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.142 hours
 Half-Life from Model Lake : 105.2 hours (4.381 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.52 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 17.07 percent
 Total to Air: 78.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.35 2.46 1000 
 Water 34.1 360 1000 
 Soil 60.5 720 1000 
 Sediment 4.07 3.24e+003 0 
 Persistence Time: 180 hr




 

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