Diethyl 3-cyclopentene-1,1-dicarboxylate C11H16O4 structure

C11H16O4 structure
Molecular Formula C11H16O4
Average mass 212.242 Da
Density 1.1±0.1 g/cm3
Boiling Point 245.0±30.0 °C at 760 mmHg
Flash Point 110.6±23.0 °C
Molar Refractivity 53.7±0.3 cm3
Polarizability 21.3±0.5 10-24cm3
Surface Tension 40.5±3.0 dyne/cm
Molar Volume 188.7±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-45901]
    • Safety:

      20/21/22 Novochemy
      [NC-45901]
      20/21/36/37/39 Novochemy
      [NC-45901]
      GHS07; GHS09 Novochemy
      [NC-45901]
      H332; H403 Novochemy
      [NC-45901]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-45901]
      Warning Novochemy
      [NC-45901]
      Xn Novochemy
      [NC-45901]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 245.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 110.6±23.0 °C
Index of Refraction: 1.481
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.31
ACD/KOC (pH 5.5): 267.87
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.31
ACD/KOC (pH 7.4): 267.87
Polar Surface Area: 53 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 188.7±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) = 2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0382 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 323.2
 log Kow used: 2.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1103.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.86E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.301E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.42 (KowWin est)
 Log Kaw used: -4.441 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.861
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8109
 Biowin2 (Non-Linear Model) : 0.9984
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7984 (weeks )
 Biowin4 (Primary Survey Model) : 3.8460 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9873
 Biowin6 (MITI Non-Linear Model): 0.9576
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3513
 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): 4.92 Pa (0.0369 mm Hg)
 Log Koa (Koawin est ): 6.861
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.1E-007 
 Octanol/air (Koa) model: 1.78E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.2E-005 
 Mackay model : 4.88E-005 
 Octanol/air (Koa) model: 0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.1939 E-12 cm3/molecule-sec
 Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.097 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 3.54E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 65.77
 Log Koc: 1.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.169E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.880 years 
 Kb Half-Life at pH 7: 18.796 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.165 (BCF = 14.61)
 log Kow used: 2.42 (estimated)

 Volatilization from Water:
 Henry LC: 8.86E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 964.2 hours (40.18 days)
 Half-Life from Model Lake : 1.064E+004 hours (443.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.94 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.79 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.114 1.04 1000 
 Water 28.1 360 1000 
 Soil 71.6 720 1000 
 Sediment 0.173 3.24e+003 0 
 Persistence Time: 438 hr




 

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