1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane C17H34O4 structure

C17H34O4 structure
Molecular Formula C17H34O4
Average mass 302.449 Da
Density 1.0±0.1 g/cm3
Boiling Point 312.2±12.0 °C at 760 mmHg
Flash Point 108.7±19.4 °C
Molar Refractivity 85.7±0.4 cm3
Polarizability 34.0±0.5 10-24cm3
Surface Tension 30.7±5.0 dyne/cm
Molar Volume 316.8±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 108.7±19.4 °C
Index of Refraction: 1.453
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25149.12
ACD/KOC (pH 5.5): 49144.98
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25149.12
ACD/KOC (pH 7.4): 49144.98
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 316.8±5.0 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) = 7.56
 Log Kow (Exper. database match) = 6.53
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 306.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 86.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 187 (Mean VP of Antoine & Grain methods)
 MP (exp database): -30 deg C
 BP (exp database): 63 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.03149
 log Kow used: 6.53 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.034176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.363E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.53 (exp database)
 Log Kaw used: -1.209 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.739
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1322
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6823 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7976 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1581
 Biowin6 (MITI Non-Linear Model): 0.0207
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5376
 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): 2.45E+004 Pa (184 mm Hg)
 Log Koa (Koawin est ): 7.739
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-010 
 Octanol/air (Koa) model: 1.35E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-009 
 Mackay model : 9.78E-009 
 Octanol/air (Koa) model: 0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.6797 E-12 cm3/molecule-sec
 Half-Life = 1.232 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.788 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.1E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.366E+005
 Log Koc: 5.527 

 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 = 4.328 (BCF = 2.129e+004)
 log Kow used: 6.53 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00151 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.449 hours
 Half-Life from Model Lake : 172.5 hours (7.189 days)

 Removal In Wastewater Treatment:
 Total removal: 93.53 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.41 percent
 Total to Air: 0.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.13 29.6 1000 
 Water 0.953 4.32e+003 1000 
 Soil 46.2 8.64e+003 1000 
 Sediment 52.7 3.89e+004 0 
 Persistence Time: 8.97e+003 hr




 

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