5-Vinyl-1,8-nonadiene C11H18 structure

Flashcard maker : Daniel Jimmerson

Molecular Formula C11H18
Average mass 150.261 Da
Density 0.8±0.1 g/cm3
Boiling Point 190.4±20.0 °C at 760 mmHg
Flash Point 57.8±16.6 °C
Molar Refractivity 52.1±0.3 cm3
Polarizability 20.7±0.5 10-24cm3
Surface Tension 24.2±3.0 dyne/cm
Molar Volume 195.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 190.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.9±0.8 kJ/mol
Flash Point: 57.8±16.6 °C
Index of Refraction: 1.445
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.11
ACD/KOC (pH 5.5): 4243.54
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 821.11
ACD/KOC (pH 7.4): 4243.54
Polar Surface Area: 0 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 195.8±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) = 5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 168.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -47.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.26 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.7066
 log Kow used: 5.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.18E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.324E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.26 (KowWin est)
 Log Kaw used: 1.326 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.934
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6760
 Biowin2 (Non-Linear Model) : 0.7058
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8671 (weeks )
 Biowin4 (Primary Survey Model) : 3.6309 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4678
 Biowin6 (MITI Non-Linear Model): 0.5156
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1125
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9866
 BioHC Half-Life (days) : 9.6963

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 275 Pa (2.06 mm Hg)
 Log Koa (Koawin est ): 3.934
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-008 
 Octanol/air (Koa) model: 2.11E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.95E-007 
 Mackay model : 8.74E-007 
 Octanol/air (Koa) model: 1.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 86.9588 E-12 cm3/molecule-sec
 Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.476 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec
 Half-Life = 0.318 Days (at 7E11 mol/cm3)
 Half-Life = 7.640 Hrs
 Fraction sorbed to airborne particulates (phi): 6.34E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2925
 Log Koc: 3.466 

 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 = 3.351 (BCF = 2243)
 log Kow used: 5.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.518 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.252 hours
 Half-Life from Model Lake : 116.4 hours (4.852 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.63 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 53.34 percent
 Total to Air: 46.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.579 2.13 1000 
 Water 17.8 360 1000 
 Soil 46.6 720 1000 
 Sediment 35 3.24e+003 0 
 Persistence Time: 334 hr




 

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