Aloe emodin C15H10O5 structure

C15H10O5 structure
Molecular Formula C15H10O5
Average mass 270.237 Da
Density 1.6±0.1 g/cm3
Boiling Point 568.8±50.0 °C at 760 mmHg
Flash Point 311.9±26.6 °C
Molar Refractivity 68.9±0.3 cm3
Polarizability 27.3±0.5 10-24cm3
Surface Tension 88.5±3.0 dyne/cm
Molar Volume 169.7±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 311.9±26.6 °C
Index of Refraction: 1.746
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 86.35
ACD/KOC (pH 5.5): 799.66
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 18.01
Polar Surface Area: 95 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 169.7±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) = 3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 488.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 207.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.18E-012 (Modified Grain method)
 MP (exp database): 223.5 deg C
 Subcooled liquid VP: 4.24E-010 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): 45.8
 log Kow used: 3.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5018.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.20E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.469E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.02 (KowWin est)
 Log Kaw used: -13.046 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.066
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0229
 Biowin2 (Non-Linear Model) : 0.7686
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8297 (weeks )
 Biowin4 (Primary Survey Model) : 3.6222 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4186
 Biowin6 (MITI Non-Linear Model): 0.2401
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1380
 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): 5.65E-008 Pa (4.24E-010 mm Hg)
 Log Koa (Koawin est ): 16.066
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 53.1 
 Octanol/air (Koa) model: 2.86E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.3146 E-12 cm3/molecule-sec
 Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.657 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 48.06
 Log Koc: 1.682 

 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 = 0.136 (BCF = 1.367)
 log Kow used: 3.02 (estimated)

 Volatilization from Water:
 Henry LC: 2.2E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.375E+011 hours (1.823E+010 days)
 Half-Life from Model Lake : 4.773E+012 hours (1.989E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 5.86 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.74 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 0.000173 5.31 1000 
 Water 16.8 360 1000 
 Soil 82.9 720 1000 
 Sediment 0.292 3.24e+003 0 
 Persistence Time: 775 hr




 

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