(7E)-6-Hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)-7-octenoic acid C22H34O3 structure

C22H34O3 structure
Molecular Formula C22H34O3
Average mass 346.504 Da
Density 1.1±0.1 g/cm3
Boiling Point 524.0±50.0 °C at 760 mmHg
Flash Point 284.8±26.6 °C
Molar Refractivity 104.0±0.3 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 46.9±3.0 dyne/cm
Molar Volume 321.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 284.8±26.6 °C
Index of Refraction: 1.560
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 2378.57
ACD/KOC (pH 5.5): 5264.20
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 37.85
ACD/KOC (pH 7.4): 83.76
Polar Surface Area: 58 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 321.3±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) = 6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 472.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 193.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.11E-011 (Modified Grain method)
 Subcooled liquid VP: 1.24E-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): 0.0844
 log Kow used: 6.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.15412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.69E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.140E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.78 (KowWin est)
 Log Kaw used: -7.449 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9224
 Biowin2 (Non-Linear Model) : 0.8446
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2563 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1319 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4775
 Biowin6 (MITI Non-Linear Model): 0.1949
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2252
 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): 1.65E-007 Pa (1.24E-009 mm Hg)
 Log Koa (Koawin est ): 14.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 18.1 
 Octanol/air (Koa) model: 41.6 
 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 = 343.0252 E-12 cm3/molecule-sec
 Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.451 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2689.354980 E-17 cm3/molecule-sec
 Half-Life = 0.000 Days (at 7E11 mol/cm3)
 Half-Life = 0.614 Min
 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 : 3773
 Log Koc: 3.577 

 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: 6.78 (estimated)

 Volatilization from Water:
 Henry LC: 8.69E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.254E+006 hours (5.226E+004 days)
 Half-Life from Model Lake : 1.368E+007 hours (5.701E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 93.72 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.94 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 0.000775 0.0101 1000 
 Water 6.78 208 1000 
 Soil 32 416 1000 
 Sediment 61.2 1.87e+003 0 
 Persistence Time: 626 hr


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