4′-Hydroxywogonin C16H12O6 structure

C16H12O6 structure
Molecular Formula C16H12O6
Average mass 300.263 Da
Density 1.5±0.1 g/cm3
Boiling Point 578.1±50.0 °C at 760 mmHg
Flash Point 220.9±23.6 °C
Molar Refractivity 76.5±0.3 cm3
Polarizability 30.3±0.5 10-24cm3
Surface Tension 72.8±3.0 dyne/cm
Molar Volume 198.6±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 220.9±23.6 °C
Index of Refraction: 1.697
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.39
ACD/KOC (pH 5.5): 392.49
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 51.75
Polar Surface Area: 96 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 198.6±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) = 2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 488.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 207.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.54E-011 (Modified Grain method)
 Subcooled liquid VP: 1.3E-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): 244.3
 log Kow used: 2.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 215.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.03E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (KowWin est)
 Log Kaw used: -15.907 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.577
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2227
 Biowin2 (Non-Linear Model) : 0.9960
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5660 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6656 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5674
 Biowin6 (MITI Non-Linear Model): 0.3659
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4121
 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): 1.73E-007 Pa (1.3E-009 mm Hg)
 Log Koa (Koawin est ): 18.577
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 17.3 
 Octanol/air (Koa) model: 9.27E+005 
 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 = 231.6646 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.554 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
 Half-Life = 0.109 Days (at 7E11 mol/cm3)
 Half-Life = 2.619 Hrs
 Reaction With Nitrate Radicals May Be Important!
 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 : 4747
 Log Koc: 3.676 

 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 = 0.515 (BCF = 3.277)
 log Kow used: 2.67 (estimated)

 Volatilization from Water:
 Henry LC: 3.03E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.348E+014 hours (1.395E+013 days)
 Half-Life from Model Lake : 3.653E+015 hours (1.522E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 3.68 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.58 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 2.25e-008 0.779 1000 
 Water 14.6 900 1000 
 Soil 85.2 1.8e+003 1000 
 Sediment 0.165 8.1e+003 0 
 Persistence Time: 1.7e+003 hr




 

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