phenylallene C9H8 structure – Flashcards

Flashcard maker : Kenneth McQuaid

Molecular Formula C9H8
Average mass 116.160 Da
Density 0.9±0.1 g/cm3
Boiling Point 195.7±7.0 °C at 760 mmHg
Flash Point 64.3±6.7 °C
Molar Refractivity 41.8±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 18.4±3.0 dyne/cm
Molar Volume 130.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.4±0.8 kJ/mol
Flash Point: 64.3±6.7 °C
Index of Refraction: 1.553
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.76
ACD/KOC (pH 5.5): 991.84
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.76
ACD/KOC (pH 7.4): 991.84
Polar Surface Area: 0 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 18.4±3.0 dyne/cm
Molar Volume: 130.5±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) = 3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 164.2
 log Kow used: 3.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 77.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.76E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.452E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.28 (KowWin est)
 Log Kaw used: -0.948 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.228
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8203
 Biowin2 (Non-Linear Model) : 0.9592
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9645 (weeks )
 Biowin4 (Primary Survey Model) : 3.6850 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4262
 Biowin6 (MITI Non-Linear Model): 0.4647
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3565
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5958
 BioHC Half-Life (days) : 3.9429

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 188 Pa (1.41 mm Hg)
 Log Koa (Koawin est ): 4.228
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.6E-008 
 Octanol/air (Koa) model: 4.15E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.76E-007 
 Mackay model : 1.28E-006 
 Octanol/air (Koa) model: 3.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.8332 E-12 cm3/molecule-sec
 Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.909 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.180000 E-17 cm3/molecule-sec
 Half-Life = 6.367 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 9.26E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 401.8
 Log Koc: 2.604 

 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 = 1.825 (BCF = 66.76)
 log Kow used: 3.28 (estimated)

 Volatilization from Water:
 Henry LC: 0.00276 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.328 hours
 Half-Life from Model Lake : 104.9 hours (4.369 days)

 Removal In Wastewater Treatment:
 Total removal: 55.37 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 6.53 percent
 Total to Air: 48.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.07 7.44 1000 
 Water 22.6 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.646 3.24e+003 0 
 Persistence Time: 285 hr


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