1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid C21H28O4 structure

C21H28O4 structure
Molecular Formula C21H28O4
Average mass 344.445 Da
Density 1.1±0.1 g/cm3
Boiling Point 466.9±45.0 °C at 760 mmHg
Flash Point 158.1±22.2 °C
Molar Refractivity 96.9±0.3 cm3
Polarizability 38.4±0.5 10-24cm3
Surface Tension 43.6±3.0 dyne/cm
Molar Volume 302.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 158.1±22.2 °C
Index of Refraction: 1.555
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 1787.75
ACD/KOC (pH 5.5): 4071.70
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 28.05
ACD/KOC (pH 7.4): 63.89
Polar Surface Area: 67 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 302.0±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) = 6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 478.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 202.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.9E-010 (Modified Grain method)
 Subcooled liquid VP: 1.42E-008 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): 0.2335
 log Kow used: 6.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.13742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.29E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.688E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.36 (KowWin est)
 Log Kaw used: -10.526 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.886
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9378
 Biowin2 (Non-Linear Model) : 0.9605
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7374 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8317 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3542
 Biowin6 (MITI Non-Linear Model): 0.1217
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1992
 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): 1.89E-006 Pa (1.42E-008 mm Hg)
 Log Koa (Koawin est ): 16.886
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58 
 Octanol/air (Koa) model: 1.89E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.983 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 252.5387 E-12 cm3/molecule-sec
 Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.508 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.308E+004
 Log Koc: 4.520 

 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 = 1.750 (BCF = 56.23)
 log Kow used: 6.36 (estimated)

 Volatilization from Water:
 Henry LC: 7.29E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.491E+009 hours (6.211E+007 days)
 Half-Life from Model Lake : 1.626E+010 hours (6.775E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 93.21 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.43 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 0.000222 0.798 1000 
 Water 2.41 900 1000 
 Soil 44.1 1.8e+003 1000 
 Sediment 53.5 8.1e+003 0 
 Persistence Time: 3.69e+003 hr




 

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