4-Chloro-4-methyl-2-pentyne C6H9Cl structure

Flashcard maker : Thomas Owen

Molecular FormulaC6H9Cl
Average mass116.589 Da
Density1.0±0.1 g/cm3
Boiling Point130.6±13.0 °C at 760 mmHg
Flash Point28.6±15.2 °C
Molar Refractivity32.7±0.3 cm3
Polarizability12.9±0.5 10-24cm3
Surface Tension28.5±3.0 dyne/cm
Molar Volume122.3±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 130.6±13.0 °C at 760 mmHg
Vapour Pressure: 11.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 28.6±15.2 °C
Index of Refraction: 1.447
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.17
ACD/KOC (pH 5.5): 532.26
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.17
ACD/KOC (pH 7.4): 532.26
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 122.3±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) = 2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 103.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 32 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 495.3
 log Kow used: 2.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 834.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.68E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.911E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.72 (KowWin est)
 Log Kaw used: -0.564 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.284
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3967
 Biowin2 (Non-Linear Model) : 0.0977
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5562 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4255 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4352
 Biowin6 (MITI Non-Linear Model): 0.2646
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2485
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.04E+003 Pa (30.3 mm Hg)
 Log Koa (Koawin est ): 3.284
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.43E-010 
 Octanol/air (Koa) model: 4.72E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.68E-008 
 Mackay model : 5.94E-008 
 Octanol/air (Koa) model: 3.78E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.4080 E-12 cm3/molecule-sec
 Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.683 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.31E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 178.2
 Log Koc: 2.251 

 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 = 1.391 (BCF = 24.6)
 log Kow used: 2.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.00668 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.196 hours
 Half-Life from Model Lake : 103.6 hours (4.316 days)

 Removal In Wastewater Treatment:
 Total removal: 72.88 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 70.72 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.47 9.36 1000 
 Water 52.4 900 1000 
 Soil 40.5 1.8e+003 1000 
 Sediment 0.657 8.1e+003 0 
 Persistence Time: 153 hr




 

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