trans-Vaccenic acid C18H34O2 structure Flashcard

C18H34O2 structure
Molecular FormulaC18H34O2
Average mass282.461 Da
Density0.9±0.1 g/cm3
Boiling Point398.2±11.0 °C at 760 mmHg
Flash Point295.0±14.4 °C
Molar Refractivity87.1±0.3 cm3
Polarizability34.5±0.5 10-24cm3
Surface Tension33.9±3.0 dyne/cm
Molar Volume313.9±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: 398.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 295.0±14.4 °C
Index of Refraction: 1.467
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 16765.80
ACD/KOC (pH 5.5): 21831.79
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 268.95
ACD/KOC (pH 7.4): 350.22
Polar Surface Area: 37 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 313.9±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) = 7.73
 Log Kow (Exper. database match) = 7.64
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 385.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method)
 MP (exp database): 44 deg C
 BP (exp database): 237.5 @ 18 mm Hg deg C
 VP (exp database): 1.40E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 2.16E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01151
 log Kow used: 7.64 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.020522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.48E-005 atm-m3/mole
 Group Method: 1.94E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.657E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.64 (exp database)
 Log Kaw used: -2.737 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.377
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7942
 Biowin2 (Non-Linear Model) : 0.8152
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2379 (weeks )
 Biowin4 (Primary Survey Model) : 4.0948 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7576
 Biowin6 (MITI Non-Linear Model): 0.8313
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8424
 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): 0.000288 Pa (2.16E-006 mm Hg)
 Log Koa (Koawin est ): 10.377
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0104 
 Octanol/air (Koa) model: 0.00585 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.273 
 Mackay model : 0.455 
 Octanol/air (Koa) model: 0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 75.5258 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 83.1258 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.544 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): 0.364 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.167E+004
 Log Koc: 4.067 

 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 = 1.000 (BCF = 10)
 log Kow used: 7.64 (expkow database)

 Volatilization from Water:
 Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 52.44 hours (2.185 days)
 Half-Life from Model Lake : 713 hours (29.71 days)

 Removal In Wastewater Treatment:
 Total removal: 93.99 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.21 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 0.0501 1.3 1000 
 Water 3.86 360 1000 
 Soil 28.2 720 1000 
 Sediment 67.9 3.24e+003 0 
 Persistence Time: 1.23e+003 hr




 

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