Ethyl (2E)-3-(2-formylphenyl)acrylate C12H12O3 structure

C12H12O3 structure
Molecular Formula C12H12O3
Average mass 204.222 Da
Density 1.1±0.1 g/cm3
Boiling Point 341.4±25.0 °C at 760 mmHg
Flash Point 151.3±23.2 °C
Molar Refractivity 59.9±0.3 cm3
Polarizability 23.8±0.5 10-24cm3
Surface Tension 43.9±3.0 dyne/cm
Molar Volume 178.6±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 151.3±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.88
ACD/KOC (pH 5.5): 306.43
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.88
ACD/KOC (pH 7.4): 306.43
Polar Surface Area: 43 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 178.6±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) = 2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000388 (Modified Grain method)
 Subcooled liquid VP: 0.00101 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): 268.3
 log Kow used: 2.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 600.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.37E-008 atm-m3/mole
 Group Method: 5.73E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.57 (KowWin est)
 Log Kaw used: -6.252 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.822
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1091
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9104 (weeks )
 Biowin4 (Primary Survey Model) : 3.9787 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9548
 Biowin6 (MITI Non-Linear Model): 0.9430
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5482
 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): 0.135 Pa (0.00101 mm Hg)
 Log Koa (Koawin est ): 8.822
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-005 
 Octanol/air (Koa) model: 0.000163 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000804 
 Mackay model : 0.00178 
 Octanol/air (Koa) model: 0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.2095 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 41.8695 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.066 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.05
 Log Koc: 1.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.939 years 
 Kb Half-Life at pH 7: 19.386 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.275 (BCF = 18.85)
 log Kow used: 2.57 (estimated)

 Volatilization from Water:
 Henry LC: 5.73E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.46E+005 hours (6084 days)
 Half-Life from Model Lake : 1.593E+006 hours (6.638E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.21 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 0.0857 5.24 1000 
 Water 19.7 360 1000 
 Soil 80 720 1000 
 Sediment 0.154 3.24e+003 0 
 Persistence Time: 680 hr




 

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