Ethyl (2E)-3-(4-nitrophenyl)acrylate C11H11NO4 structure – Flashcards

Flashcard maker : Ewan Knight

C11H11NO4 structure
Molecular Formula C11H11NO4
Average mass 221.209 Da
Density 1.2±0.1 g/cm3
Boiling Point 326.6±17.0 °C at 760 mmHg
Flash Point 141.1±22.9 °C
Molar Refractivity 59.7±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 47.8±3.0 dyne/cm
Molar Volume 178.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      138-140 °C Alfa Aesar
      135-138 °C Merck Millipore 3708, 821855
      139 °C Jean-Claude Bradley Open Melting Point Dataset 25375, 7126
      138-140 °C Alfa Aesar A13196
      138-140 °C Oakwood
      138-140 °C LabNetwork LN01102766
    • Experimental Flash Point:

  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13196
  • Gas Chromatography
    • Retention Index (Kovats):

      1762 (estimated with error: 89) NIST Spectra mainlib_237593, replib_286385, replib_70341, replib_77976, replib_80015

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

Density: 1.2±0.1 g/cm3
Boiling Point: 326.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 141.1±22.9 °C
Index of Refraction: 1.583
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.21
ACD/KOC (pH 5.5): 638.25
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.21
ACD/KOC (pH 7.4): 638.25
Polar Surface Area: 72 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 178.7±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) = 2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 98.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.98E-005 (Modified Grain method)
 MP (exp database): 138-140 deg C
 Subcooled liquid VP: 0.00041 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): 73.08
 log Kow used: 2.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 92.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-008 atm-m3/mole
 Group Method: 9.09E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.187E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (KowWin est)
 Log Kaw used: -6.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.722
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5114
 Biowin2 (Non-Linear Model) : 0.8082
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6809 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6492 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3053
 Biowin6 (MITI Non-Linear Model): 0.0557
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2115
 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): 0.0547 Pa (0.00041 mm Hg)
 Log Koa (Koawin est ): 8.722
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.49E-005 
 Octanol/air (Koa) model: 0.000129 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00198 
 Mackay model : 0.00437 
 Octanol/air (Koa) model: 0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.6308 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 24.2908 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 5.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 5.284 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): 0.00317 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 549.5
 Log Koc: 2.740 

 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 = 1.353 (BCF = 22.53)
 log Kow used: 2.67 (estimated)

 Volatilization from Water:
 Henry LC: 9.09E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.58E+004 hours (3992 days)
 Half-Life from Model Lake : 1.045E+006 hours (4.355E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.68 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.58 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 0.0604 8.17 1000 
 Water 15.8 900 1000 
 Soil 84 1.8e+003 1000 
 Sediment 0.179 8.1e+003 0 
 Persistence Time: 1.52e+003 hr


Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds