butyl methoxydibenzoyl methane C20H22O3 structure

C20H22O3 structure
Molecular Formula C20H22O3
Average mass 310.387 Da
Density 1.1±0.1 g/cm3
Boiling Point 454.6±40.0 °C at 760 mmHg
Flash Point 198.8±27.4 °C
Molar Refractivity 90.8±0.3 cm3
Polarizability 36.0±0.5 10-24cm3
Surface Tension 41.8±3.0 dyne/cm
Molar Volume 285.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 198.8±27.4 °C
Index of Refraction: 1.548
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1973.21
ACD/KOC (pH 5.5): 7948.43
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1973.21
ACD/KOC (pH 7.4): 7948.43
Polar Surface Area: 43 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 285.8±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) = 3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 409.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.72E-007 (Modified Grain method)
 Subcooled liquid VP: 4.94E-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): 8.947
 log Kow used: 3.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 55.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.36E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.60 (KowWin est)
 Log Kaw used: -7.862 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.462
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4468
 Biowin2 (Non-Linear Model) : 0.1176
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5898 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4711 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3245
 Biowin6 (MITI Non-Linear Model): 0.1248
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4560
 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): 0.000659 Pa (4.94E-006 mm Hg)
 Log Koa (Koawin est ): 11.462
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00455 
 Octanol/air (Koa) model: 0.0711 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.141 
 Mackay model : 0.267 
 Octanol/air (Koa) model: 0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5941 E-12 cm3/molecule-sec
 Half-Life = 0.923 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.070 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 622.3
 Log Koc: 2.794 

 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 = 1.234 (BCF = 17.14)
 log Kow used: 3.60 (estimated)

 Volatilization from Water:
 Henry LC: 3.36E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.07E+006 hours (1.279E+005 days)
 Half-Life from Model Lake : 3.349E+007 hours (1.395E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 15.51 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 15.31 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 0.00295 22.1 1000 
 Water 11.5 900 1000 
 Soil 87.5 1.8e+003 1000 
 Sediment 1.05 8.1e+003 0 
 Persistence Time: 1.84e+003 hr




 

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