(9Z)-9-Docosene C22H44 structure

C22H44 structure
Molecular Formula C22H44
Average mass 308.585 Da
Density 0.8±0.1 g/cm3
Boiling Point 384.7±9.0 °C at 760 mmHg
Flash Point 197.4±9.7 °C
Molar Refractivity 104.0±0.3 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 29.1±3.0 dyne/cm
Molar Volume 385.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 384.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.9±0.8 kJ/mol
Flash Point: 197.4±9.7 °C
Index of Refraction: 1.452
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 11.93
ACD/LogD (pH 5.5): 11.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 385.3±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) = 10.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 361.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.92E-005 (Modified Grain method)
Subcooled liquid VP: 0.000153 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): 1.469e-006
log Kow used: 10.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0483e-007 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.94E+001 atm-m3/mole
Group Method: 1.12E+002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.636E+001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.93 (KowWin est)
Log Kaw used: 3.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.723
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8175
Biowin2 (Non-Linear Model) : 0.9100
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1139 (weeks )
Biowin4 (Primary Survey Model) : 3.9406 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6968
Biowin6 (MITI Non-Linear Model): 0.8090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3623
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4779
BioHC Half-Life (days) : 30.0569
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0204 Pa (0.000153 mm Hg)
Log Koa (Koawin est ): 7.723
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000147 
Octanol/air (Koa) model: 1.3E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00528 
Mackay model : 0.0116 
Octanol/air (Koa) model: 0.00104 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.1125 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 88.7125 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.671E+006
Log Koc: 6.427 
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: 10.93 (estimated)
Volatilization from Water:
Henry LC: 39.4 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.793 hours
Half-Life from Model Lake : 166.9 hours (6.952 days)
Removal In Wastewater Treatment:
Total removal: 94.09 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.97 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0484 1.27 1000 
Water 3.75 360 1000 
Soil 28 720 1000 
Sediment 68.2 3.24e+003 0 
Persistence Time: 1.24e+003 hr

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