Hematein C16H12O6 structure

C16H12O6 structure
Molecular Formula C16H12O6
Average mass 300.263 Da
Density 1.8±0.1 g/cm3
Boiling Point 753.1±60.0 °C at 760 mmHg
Flash Point 289.0±26.4 °C
Molar Refractivity 73.7±0.4 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 110.4±5.0 dyne/cm
Molar Volume 169.1±5.0 cm3

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

Density: 1.8±0.1 g/cm3
Boiling Point: 753.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 289.0±26.4 °C
Index of Refraction: 1.822
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 82.63
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 50.22
Polar Surface Area: 107 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 110.4±5.0 dyne/cm
Molar Volume: 169.1±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) = -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 515.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 219.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.07E-014 (Modified Grain method)
 MP (exp database): 250 dec deg C
 Subcooled liquid VP: 1.98E-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): 4.511e+004
 log Kow used: -0.07 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 600 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1225.2 mg/L
 Wat Sol (Exper. database match) = 600.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.40E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.192E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.07 (KowWin est)
 Log Kaw used: -15.656 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.586
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9498
 Biowin2 (Non-Linear Model) : 0.8522
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5156 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5248 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5573
 Biowin6 (MITI Non-Linear Model): 0.3023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0043
 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): 2.64E-009 Pa (1.98E-011 mm Hg)
 Log Koa (Koawin est ): 15.586
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.14E+003 
 Octanol/air (Koa) model: 946 
 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 = 322.4037 E-12 cm3/molecule-sec
 Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.887 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec
 Half-Life = 0.018 Days (at 7E11 mol/cm3)
 Half-Life = 26.047 Min
 Reaction With Nitrate Radicals May Be Important!
 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 : 16.84
 Log Koc: 1.226 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.07 (estimated)

 Volatilization from Water:
 Henry LC: 5.4E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.879E+014 hours (7.828E+012 days)
 Half-Life from Model Lake : 2.05E+015 hours (8.54E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.14e-005 0.281 1000 
 Water 45.9 900 1000 
 Soil 54 1.8e+003 1000 
 Sediment 0.0888 8.1e+003 0 
 Persistence Time: 980 hr




 

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