13-Docosenamide C22H43NO structure

C22H43NO structure
Molecular Formula C22H43NO
Average mass 337.583 Da
Density 0.9±0.1 g/cm3
Boiling Point 474.2±14.0 °C at 760 mmHg
Flash Point 240.6±20.1 °C
Molar Refractivity 107.6±0.3 cm3
Polarizability 42.7±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 386.1±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 474.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.6±20.1 °C
Index of Refraction: 1.469
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.87
ACD/LogD (pH 5.5): 8.17
ACD/BCF (pH 5.5): 959171.81
ACD/KOC (pH 5.5): 665901.56
ACD/LogD (pH 7.4): 8.17
ACD/BCF (pH 7.4): 959172.88
ACD/KOC (pH 7.4): 665902.31
Polar Surface Area: 43 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 386.1±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) = 8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 461.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 183.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.28E-008 (Modified Grain method)
 MP (exp database): 77.5 deg C
 Subcooled liquid VP: 2.61E-007 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): 0.0004516
 log Kow used: 8.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00060783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.84E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.144E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.44 (KowWin est)
 Log Kaw used: -3.935 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.375
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9054
 Biowin2 (Non-Linear Model) : 0.9399
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6973 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8352 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7367
 Biowin6 (MITI Non-Linear Model): 0.8135
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1917
 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): 3.48E-005 Pa (2.61E-007 mm Hg)
 Log Koa (Koawin est ): 12.375
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0862 
 Octanol/air (Koa) model: 0.582 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.757 
 Mackay model : 0.873 
 Octanol/air (Koa) model: 0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.7254 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 93.3254 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.375 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): 0.815 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.176E+006
 Log Koc: 6.071 

 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 = 1.330 (BCF = 21.4)
 log Kow used: 8.44 (estimated)

 Volatilization from Water:
 Henry LC: 2.84E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 380.7 hours (15.86 days)
 Half-Life from Model Lake : 4307 hours (179.4 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 0.0186 1.24 1000 
 Water 1.91 900 1000 
 Soil 28.2 1.8e+003 1000 
 Sediment 69.9 8.1e+003 0 
 Persistence Time: 3.11e+003 hr




 

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