Dibenzyl malonate C17H16O4 structure

C17H16O4 structure
Molecular Formula C17H16O4
Average mass 284.306 Da
Density 1.2±0.1 g/cm3
Boiling Point 445.3±0.0 °C at 760 mmHg
Flash Point 190.8±20.7 °C
Molar Refractivity 77.7±0.3 cm3
Polarizability 30.8±0.5 10-24cm3
Surface Tension 46.4±3.0 dyne/cm
Molar Volume 239.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 190.8±20.7 °C
Index of Refraction: 1.563
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.54
ACD/KOC (pH 5.5): 1661.45
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.53
ACD/KOC (pH 7.4): 1661.36
Polar Surface Area: 53 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 239.4±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) = 3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 364.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.5E-005 (Modified Grain method)
 Subcooled liquid VP: 6.05E-005 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): 21.72
 log Kow used: 3.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.3813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.72E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.473E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.33 (KowWin est)
 Log Kaw used: -6.954 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.284
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2167
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8953 (weeks )
 Biowin4 (Primary Survey Model) : 3.9052 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5740
 Biowin6 (MITI Non-Linear Model): 0.6438
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6732
 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): 0.00807 Pa (6.05E-005 mm Hg)
 Log Koa (Koawin est ): 10.284
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000372 
 Octanol/air (Koa) model: 0.00472 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0133 
 Mackay model : 0.0289 
 Octanol/air (Koa) model: 0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.7687 E-12 cm3/molecule-sec
 Half-Life = 0.838 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.052 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2811
 Log Koc: 3.449 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.659E+001 L/mol-sec
 Kb Half-Life at pH 8: 11.608 hours 
 Kb Half-Life at pH 7: 4.837 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.864 (BCF = 73.04)
 log Kow used: 3.33 (estimated)

 Volatilization from Water:
 Henry LC: 2.72E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.629E+005 hours (1.512E+004 days)
 Half-Life from Model Lake : 3.96E+006 hours (1.65E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 9.71 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.55 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 0.0465 20.1 1000 
 Water 16.6 360 1000 
 Soil 82.9 720 1000 
 Sediment 0.523 3.24e+003 0 
 Persistence Time: 767 hr




 

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