Ethyl coumarin-3-carbaoxylate C12H10O4 structure

C12H10O4 structure
Molecular Formula C12H10O4
Average mass 218.205 Da
Density 1.3±0.1 g/cm3
Boiling Point 378.0±30.0 °C at 760 mmHg
Flash Point 195.6±23.0 °C
Molar Refractivity 55.3±0.3 cm3
Polarizability 21.9±0.5 10-24cm3
Surface Tension 49.0±3.0 dyne/cm
Molar Volume 169.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 195.6±23.0 °C
Index of Refraction: 1.568
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.75
ACD/KOC (pH 5.5): 356.02
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.75
ACD/KOC (pH 7.4): 356.02
Polar Surface Area: 53 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 169.2±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) = 1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 358.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.4E-005 (Modified Grain method)
 Subcooled liquid VP: 8.46E-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): 1511
 log Kow used: 1.60 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 100 mg/L (37 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 535.47 mg/L
 Wat Sol (Exper. database match) = 100.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.660E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.60 (KowWin est)
 Log Kaw used: -6.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.849
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9920
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9974 (weeks )
 Biowin4 (Primary Survey Model) : 3.9908 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8393
 Biowin6 (MITI Non-Linear Model): 0.8886
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6710
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0113 Pa (8.46E-005 mm Hg)
 Log Koa (Koawin est ): 7.849
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000266 
 Octanol/air (Koa) model: 1.73E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00951 
 Mackay model : 0.0208 
 Octanol/air (Koa) model: 0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1975 E-12 cm3/molecule-sec
 Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.040 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 128.9
 Log Koc: 2.110 

 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 = 0.533 (BCF = 3.408)
 log Kow used: 1.60 (estimated)

 Volatilization from Water:
 Henry LC: 1.38E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.267E+004 hours (2611 days)
 Half-Life from Model Lake : 6.838E+005 hours (2.849E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 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 0.214 7.6 1000 
 Water 30 360 1000 
 Soil 69.7 720 1000 
 Sediment 0.0756 3.24e+003 0 
 Persistence Time: 566 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