5,5′-Bivanillin C16H14O6 structure

C16H14O6 structure
Molecular Formula C16H14O6
Average mass 302.279 Da
Density 1.4±0.1 g/cm3
Boiling Point 486.3±45.0 °C at 760 mmHg
Flash Point 180.6±22.2 °C
Molar Refractivity 81.5±0.3 cm3
Polarizability 32.3±0.5 10-24cm3
Surface Tension 57.6±3.0 dyne/cm
Molar Volume 222.9±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 180.6±22.2 °C
Index of Refraction: 1.652
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.00
ACD/KOC (pH 5.5): 150.99
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.38
Polar Surface Area: 93 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 222.9±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) = 1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 483.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 205.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method)
 Subcooled liquid VP: 1.74E-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): 294.8
 log Kow used: 1.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 71.084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aldehydes
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.74E-020 atm-m3/mole
 Group Method: 1.17E-016 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.914E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.88 (KowWin est)
 Log Kaw used: -17.400 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.280
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.6683
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5723 (weeks-months)
 Biowin4 (Primary Survey Model) : 4.0385 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1882
 Biowin6 (MITI Non-Linear Model): 0.9686
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0578
 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): 2.32E-007 Pa (1.74E-009 mm Hg)
 Log Koa (Koawin est ): 19.280
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 12.9 
 Octanol/air (Koa) model: 4.68E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.7850 E-12 cm3/molecule-sec
 Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.077 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 351.7
 Log Koc: 2.546 

 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 = 0.748 (BCF = 5.6)
 log Kow used: 1.88 (estimated)

 Volatilization from Water:
 Henry LC: 1.17E-016 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.7E+012 hours (3.625E+011 days)
 Half-Life from Model Lake : 9.491E+013 hours (3.955E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 2.15 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.05 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 8.12e-007 4.15 1000 
 Water 25.3 900 1000 
 Soil 74.6 1.8e+003 1000 
 Sediment 0.0857 8.1e+003 0 
 Persistence Time: 1.36e+003 hr




 

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