(9E)-9-Octadecenedioic acid C18H32O4 structure

C18H32O4 structure
Molecular Formula C18H32O4
Average mass 312.444 Da
Density 1.0±0.1 g/cm3
Boiling Point 426.4±20.0 °C at 760 mmHg
Flash Point 225.8±18.3 °C
Molar Refractivity 88.6±0.3 cm3
Polarizability 35.1±0.5 10-24cm3
Surface Tension 40.7±3.0 dyne/cm
Molar Volume 308.5±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 225.8±18.3 °C
Index of Refraction: 1.486
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 184.74
ACD/KOC (pH 5.5): 513.56
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 308.5±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) = 5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 456.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method)
 Subcooled liquid VP: 3.4E-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): 0.233
 log Kow used: 5.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.071912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.51E-010 atm-m3/mole
 Group Method: 1.34E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.91 (KowWin est)
 Log Kaw used: -7.989 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.899
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7442
 Biowin2 (Non-Linear Model) : 0.4646
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2379 (weeks )
 Biowin4 (Primary Survey Model) : 4.1681 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8491
 Biowin6 (MITI Non-Linear Model): 0.8635
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4264
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.53E-005 Pa (3.4E-007 mm Hg)
 Log Koa (Koawin est ): 13.899
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0662 
 Octanol/air (Koa) model: 19.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.705 
 Mackay model : 0.841 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 75.5914 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 83.1914 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.543 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): 0.773 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.328E+004
 Log Koc: 4.522 

 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 = 0.750 (BCF = 5.623)
 log Kow used: 5.91 (estimated)

 Volatilization from Water:
 Henry LC: 1.34E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.723E+007 hours (3.218E+006 days)
 Half-Life from Model Lake : 8.425E+008 hours (3.511E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 91.73 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 90.96 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 0.000613 1.3 1000 
 Water 6.54 360 1000 
 Soil 51.6 720 1000 
 Sediment 41.8 3.24e+003 0 
 Persistence Time: 1.27e+003 hr




 

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