2,6-Di-tert-butyl-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2,5-cyclohexadien-1-one C29H42O2 structure

C29H42O2 structure
Molecular Formula C29H42O2
Average mass 422.643 Da
Density 1.0±0.1 g/cm3
Boiling Point 512.6±39.0 °C at 760 mmHg
Flash Point 216.9±19.7 °C
Molar Refractivity 132.7±0.3 cm3
Polarizability 52.6±0.5 10-24cm3
Surface Tension 39.9±3.0 dyne/cm
Molar Volume 417.6±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 512.6±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 216.9±19.7 °C
Index of Refraction: 1.548
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 546080.94
ACD/KOC (pH 5.5): 444937.72
ACD/LogD (pH 7.4): 7.85
ACD/BCF (pH 7.4): 545964.00
ACD/KOC (pH 7.4): 444842.47
Polar Surface Area: 37 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 417.6±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) = 9.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 485.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 205.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method)
 Subcooled liquid VP: 8.78E-009 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): 9.019e-005
 log Kow used: 9.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00028809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.64E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.598E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.33 (KowWin est)
 Log Kaw used: -6.827 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.157
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0668
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4506 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6417 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0529
 Biowin6 (MITI Non-Linear Model): 0.0020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.1783
 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): 1.17E-006 Pa (8.78E-009 mm Hg)
 Log Koa (Koawin est ): 16.157
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.56 
 Octanol/air (Koa) model: 3.52E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.989 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.8731 E-12 cm3/molecule-sec
 Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.285 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 9.895000 E-17 cm3/molecule-sec
 Half-Life = 0.116 Days (at 7E11 mol/cm3)
 Half-Life = 2.780 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.716E+006
 Log Koc: 6.674 

 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 = 1.165 (BCF = 14.61)
 log Kow used: 9.33 (estimated)

 Volatilization from Water:
 Henry LC: 3.64E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.307E+005 hours (1.378E+004 days)
 Half-Life from Model Lake : 3.608E+006 hours (1.503E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.00544 1.34 1000 
 Water 0.738 4.32e+003 1000 
 Soil 40.3 8.64e+003 1000 
 Sediment 59 3.89e+004 0 
 Persistence Time: 1.09e+004 hr




 

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