2,5-Dimethyl-1,5-hexadien-3-yne C8H10 structure – Flashcards

Flashcard maker : Kieran Carr

C8H10 structure
Molecular Formula C8H10
Average mass 106.165 Da
Density 0.8±0.1 g/cm3
Boiling Point 125.4±9.0 °C at 760 mmHg
Flash Point 16.7±12.9 °C
Molar Refractivity 36.3±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 25.0±3.0 dyne/cm
Molar Volume 133.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      800 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3725051; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) 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: 125.4±9.0 °C at 760 mmHg
Vapour Pressure: 14.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.8 kJ/mol
Flash Point: 16.7±12.9 °C
Index of Refraction: 1.455
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.05
ACD/KOC (pH 5.5): 892.91
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.05
ACD/KOC (pH 7.4): 892.91
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 133.7±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) = 3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 120.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -30.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 18.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 41.05
 log Kow used: 3.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 239.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.82E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.262E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.39 (KowWin est)
 Log Kaw used: 0.194 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.196
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6970
 Biowin2 (Non-Linear Model) : 0.8177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9646 (weeks )
 Biowin4 (Primary Survey Model) : 3.6946 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4219
 Biowin6 (MITI Non-Linear Model): 0.4046
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3828
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.2694
 BioHC Half-Life (days) : 1.8597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.29E+003 Pa (17.2 mm Hg)
 Log Koa (Koawin est ): 3.196
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.31E-009 
 Octanol/air (Koa) model: 3.85E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.72E-008 
 Mackay model : 1.05E-007 
 Octanol/air (Koa) model: 3.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 153.4195 E-12 cm3/molecule-sec
 Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.837 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.278000 E-17 cm3/molecule-sec
 Half-Life = 0.503 Days (at 7E11 mol/cm3)
 Half-Life = 12.074 Hrs
 Fraction sorbed to airborne particulates (phi): 7.6E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 356
 Log Koc: 2.551 

 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 = 1.914 (BCF = 81.98)
 log Kow used: 3.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.0382 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.067 hours
 Half-Life from Model Lake : 98.04 hours (4.085 days)

 Removal In Wastewater Treatment:
 Total removal: 93.93 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 5.86 percent
 Total to Air: 88.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.45 1.47 1000 
 Water 55.4 360 1000 
 Soil 41.2 720 1000 
 Sediment 1.97 3.24e+003 0 
 Persistence Time: 111 hr


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