9-Fluorene acetic acid C15H12O2 structure

C15H12O2 structure
Molecular Formula C15H12O2
Average mass 224.255 Da
Density 1.2±0.1 g/cm3
Boiling Point 436.9±14.0 °C at 760 mmHg
Flash Point 333.6±15.2 °C
Molar Refractivity 64.7±0.3 cm3
Polarizability 25.6±0.5 10-24cm3
Surface Tension 55.5±3.0 dyne/cm
Molar Volume 180.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 333.6±15.2 °C
Index of Refraction: 1.636
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 8.30
ACD/KOC (pH 5.5): 55.31
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 37 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 180.5±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) = 3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 390.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 147.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.1E-007 (Modified Grain method)
 Subcooled liquid VP: 1.44E-005 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): 7.797
 log Kow used: 3.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.3873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.40 (KowWin est)
 Log Kaw used: -7.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7681
 Biowin2 (Non-Linear Model) : 0.7397
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9933 (weeks )
 Biowin4 (Primary Survey Model) : 3.8412 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3315
 Biowin6 (MITI Non-Linear Model): 0.2385
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2040
 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): 0.00192 Pa (1.44E-005 mm Hg)
 Log Koa (Koawin est ): 10.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00156 
 Octanol/air (Koa) model: 0.00914 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0534 
 Mackay model : 0.111 
 Octanol/air (Koa) model: 0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.0613 E-12 cm3/molecule-sec
 Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.604 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1862
 Log Koc: 3.270 

 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: 3.40 (estimated)

 Volatilization from Water:
 Henry LC: 1.65E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.314E+005 hours (2.214E+004 days)
 Half-Life from Model Lake : 5.797E+006 hours (2.415E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 10.95 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 10.78 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 0.03 23.2 1000 
 Water 16.4 360 1000 
 Soil 83 720 1000 
 Sediment 0.594 3.24e+003 0 
 Persistence Time: 774 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out