Butanedioic acid, (tetrapropenyl)- C16H22O4 structure

C16H22O4 structure
Molecular Formula C16H22O4
Average mass 278.344 Da
Density 1.1±0.1 g/cm3
Boiling Point 432.1±40.0 °C at 760 mmHg
Flash Point 229.3±23.8 °C
Molar Refractivity 79.5±0.3 cm3
Polarizability 31.5±0.5 10-24cm3
Surface Tension 41.6±3.0 dyne/cm
Molar Volume 256.5±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 229.3±23.8 °C
Index of Refraction: 1.532
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 256.5±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) = 4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 420.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 166.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.08E-008 (Modified Grain method)
 Subcooled liquid VP: 2.59E-006 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): 13.96
 log Kow used: 4.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 49.828 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 : 9.70E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.382E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.06 (KowWin est)
 Log Kaw used: -8.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.462
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3926
 Biowin2 (Non-Linear Model) : 0.0429
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8890 (weeks )
 Biowin4 (Primary Survey Model) : 3.9104 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4328
 Biowin6 (MITI Non-Linear Model): 0.1056
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3653
 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): 0.000345 Pa (2.59E-006 mm Hg)
 Log Koa (Koawin est ): 12.462
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00869 
 Octanol/air (Koa) model: 0.711 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.239 
 Mackay model : 0.41 
 Octanol/air (Koa) model: 0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 227.1840 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 257.5840 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 29.897 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 4.550000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.045 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7235
 Log Koc: 3.859 

 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: 4.06 (estimated)

 Volatilization from Water:
 Henry LC: 9.7E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.007E+007 hours (4.196E+005 days)
 Half-Life from Model Lake : 1.099E+008 hours (4.577E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 32.88 percent
 Total biodegradation: 0.34 percent
 Total sludge adsorption: 32.54 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 0.00226 1.03 1000 
 Water 15.8 360 1000 
 Soil 82 720 1000 
 Sediment 2.29 3.24e+003 0 
 Persistence Time: 787 hr




 

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