Benzopinacol C26H22O2 structure

C26H22O2 structure
Molecular Formula C26H22O2
Average mass 366.452 Da
Density 1.2±0.1 g/cm3
Boiling Point 506.9±45.0 °C at 760 mmHg
Flash Point 224.9±23.3 °C
Molar Refractivity 111.3±0.3 cm3
Polarizability 44.1±0.5 10-24cm3
Surface Tension 52.1±3.0 dyne/cm
Molar Volume 305.9±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 224.9±23.3 °C
Index of Refraction: 1.648
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2469.44
ACD/KOC (pH 5.5): 9332.92
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2469.43
ACD/KOC (pH 7.4): 9332.88
Polar Surface Area: 40 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 305.9±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) = 5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 507.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 214.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8E-013 (Modified Grain method)
 MP (exp database): 182 deg C
 Subcooled liquid VP: 3.46E-011 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): 0.1182
 log Kow used: 5.41 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.096368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.55E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.264E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.41 (KowWin est)
 Log Kaw used: -9.644 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.054
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7176
 Biowin2 (Non-Linear Model) : 0.8256
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0531 (months )
 Biowin4 (Primary Survey Model) : 3.0317 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0785
 Biowin6 (MITI Non-Linear Model): 0.0077
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8683
 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): 4.61E-009 Pa (3.46E-011 mm Hg)
 Log Koa (Koawin est ): 15.054
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 650 
 Octanol/air (Koa) model: 278 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.4630 E-12 cm3/molecule-sec
 Half-Life = 0.612 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.350 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.14E+004
 Log Koc: 4.854 

 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 = 3.465 (BCF = 2919)
 log Kow used: 5.41 (estimated)

 Volatilization from Water:
 Henry LC: 5.55E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.019E+008 hours (8.414E+006 days)
 Half-Life from Model Lake : 2.203E+009 hours (9.179E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 87.04 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 86.30 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 0.083 14.7 1000 
 Water 5.06 1.44e+003 1000 
 Soil 58.5 2.88e+003 1000 
 Sediment 36.4 1.3e+004 0 
 Persistence Time: 3.45e+003 hr




 

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