(2Z)-2-Hexen-4-ynoic acid C6H6O2 structure

Flashcard maker : Robert Carter

Molecular Formula C6H6O2
Average mass 110.111 Da
Density 1.1±0.1 g/cm3
Boiling Point 217.9±23.0 °C at 760 mmHg
Flash Point 97.6±17.3 °C
Molar Refractivity 29.5±0.3 cm3
Polarizability 11.7±0.5 10-24cm3
Surface Tension 45.9±3.0 dyne/cm
Molar Volume 99.1±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1±0.1 g/cm3
Boiling Point: 217.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.1±6.0 kJ/mol
Flash Point: 97.6±17.3 °C
Index of Refraction: 1.506
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 99.1±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) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 227.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 50.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0485 (Modified Grain method)
 Subcooled liquid VP: 0.0838 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): 2.979e+004
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.05E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.359E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -5.607 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.727
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7678
 Biowin2 (Non-Linear Model) : 0.8897
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3204 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0744 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5785
 Biowin6 (MITI Non-Linear Model): 0.6360
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7962
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 11.2 Pa (0.0838 mm Hg)
 Log Koa (Koawin est ): 6.727
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.68E-007 
 Octanol/air (Koa) model: 1.31E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.7E-006 
 Mackay model : 2.15E-005 
 Octanol/air (Koa) model: 0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 49.2680 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 52.7260 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.090500 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.663 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.438 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.532
 Log Koc: 0.877 

 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: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 6.05E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.016E+004 hours (423.2 days)
 Half-Life from Model Lake : 1.109E+005 hours (4620 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.657 5.12 1000 
 Water 36.7 208 1000 
 Soil 62.6 416 1000 
 Sediment 0.071 1.87e+003 0 
 Persistence Time: 279 hr




 

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