4-(Allyloxy)-2-hydroxybenzophenone C16H14O3 structure

C16H14O3 structure
Molecular Formula C16H14O3
Average mass 254.281 Da
Density 1.2±0.1 g/cm3
Boiling Point 403.0±35.0 °C at 760 mmHg
Flash Point 148.9±19.4 °C
Molar Refractivity 73.6±0.3 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 45.7±3.0 dyne/cm
Molar Volume 218.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 148.9±19.4 °C
Index of Refraction: 1.590
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1132.32
ACD/KOC (pH 5.5): 5329.83
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 716.57
ACD/KOC (pH 7.4): 3372.87
Polar Surface Area: 47 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 218.1±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) = 4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 385.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 144.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.54E-007 (Modified Grain method)
 Subcooled liquid VP: 4.15E-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): 15.76
 log Kow used: 4.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 223.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.98E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.37 (KowWin est)
 Log Kaw used: -6.092 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.462
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0091
 Biowin2 (Non-Linear Model) : 0.9802
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6350 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5803 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4666
 Biowin6 (MITI Non-Linear Model): 0.3330
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0369
 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): 0.000553 Pa (4.15E-006 mm Hg)
 Log Koa (Koawin est ): 10.462
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00542 
 Octanol/air (Koa) model: 0.00711 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.164 
 Mackay model : 0.303 
 Octanol/air (Koa) model: 0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 232.1374 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.553 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4314
 Log Koc: 3.635 

 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 = 1.825 (BCF = 66.89)
 log Kow used: 4.37 (estimated)

 Volatilization from Water:
 Henry LC: 1.98E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.716E+004 hours (1965 days)
 Half-Life from Model Lake : 5.146E+005 hours (2.144E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 49.06 percent
 Total biodegradation: 0.47 percent
 Total sludge adsorption: 48.59 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 0.0341 1.06 1000 
 Water 14.7 900 1000 
 Soil 77.1 1.8e+003 1000 
 Sediment 8.19 8.1e+003 0 
 Persistence Time: 1.26e+003 hr




 

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