1,1′-(Oxydi-4,1-phenylene)bis(2-hydroxy-2-methyl-1-propanone) C20H22O5 structure

C20H22O5 structure
Molecular Formula C20H22O5
Average mass 342.386 Da
Density 1.2±0.0 g/cm3
Boiling Point 514.2±0.0 °C at 760 mmHg
Flash Point 180.3±0.0 °C
Molar Refractivity 94.3±0.0 cm3
Polarizability 37.4±0.0 10-24cm3
Surface Tension 48.9±0.0 dyne/cm
Molar Volume 284.2±0.0 cm3

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

Density: 1.2±0.0 g/cm3
Boiling Point: 514.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 82.7±0.0 kJ/mol
Flash Point: 180.3±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 94.3±0.0 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.27
ACD/KOC (pH 5.5): 481.53
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.27
ACD/KOC (pH 7.4): 481.53
Polar Surface Area: 84 Å2
Polarizability: 37.4±0.0 10-24cm3
Surface Tension: 48.9±0.0 dyne/cm
Molar Volume: 284.2±0.0 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) = 2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 466.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 196.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method)
 Subcooled liquid VP: 6.98E-010 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): 39.11
 log Kow used: 2.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.95E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.244E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (KowWin est)
 Log Kaw used: -5.919 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.549
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3623
 Biowin2 (Non-Linear Model) : 0.0188
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9152 (months )
 Biowin4 (Primary Survey Model) : 3.0795 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3268
 Biowin6 (MITI Non-Linear Model): 0.0736
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5199
 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): 9.31E-008 Pa (6.98E-010 mm Hg)
 Log Koa (Koawin est ): 8.549
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 32.2 
 Octanol/air (Koa) model: 8.69E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3724 E-12 cm3/molecule-sec
 Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.286 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.485 (BCF = 3.053)
 log Kow used: 2.63 (estimated)

 Volatilization from Water:
 Henry LC: 2.95E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.673E+004 hours (1530 days)
 Half-Life from Model Lake : 4.008E+005 hours (1.67E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.53 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.42 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 0.261 22.6 1000 
 Water 15.9 1.44e+003 1000 
 Soil 83.7 2.88e+003 1000 
 Sediment 0.176 1.3e+004 0 
 Persistence Time: 1.84e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out