3-Cyclopenten-1-one C5H6O structure

C5H6O structure
Molecular Formula C5H6O
Average mass 82.101 Da
Density 1.0±0.1 g/cm3
Boiling Point 128.8±9.0 °C at 760 mmHg
Flash Point 30.8±13.7 °C
Molar Refractivity 22.8±0.3 cm3
Polarizability 9.0±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 78.5±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-45412]
    • Safety:

      20/21/22 Novochemy
      [NC-45412]
      20/21/36/37/39 Novochemy
      [NC-45412]
      GHS07; GHS09 Novochemy
      [NC-45412]
      H332; H403 Novochemy
      [NC-45412]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-45412]
      TBC SynQuest 2417-1-00
      Warning Novochemy
      [NC-45412]
      Xn Novochemy
      [NC-45412]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 128.8±9.0 °C at 760 mmHg
Vapour Pressure: 10.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 30.8±13.7 °C
Index of Refraction: 1.492
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.99
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 36.99
Polar Surface Area: 17 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 78.5±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) = 0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.677e+004
 log Kow used: 0.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 67510 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.39E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.998E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.42 (KowWin est)
 Log Kaw used: -2.858 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.278
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7153
 Biowin2 (Non-Linear Model) : 0.8006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9953 (weeks )
 Biowin4 (Primary Survey Model) : 3.7071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6375
 Biowin6 (MITI Non-Linear Model): 0.8204
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0571
 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): 1.3E+003 Pa (9.76 mm Hg)
 Log Koa (Koawin est ): 3.278
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.31E-009 
 Octanol/air (Koa) model: 4.66E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.33E-008 
 Mackay model : 1.84E-007 
 Octanol/air (Koa) model: 3.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.2966 E-12 cm3/molecule-sec
 Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.240 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): 1.34E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.214
 Log Koc: 0.915 

 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: 0.42 (estimated)

 Volatilization from Water:
 Henry LC: 3.39E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 16.57 hours
 Half-Life from Model Lake : 256.8 hours (10.7 days)

 Removal In Wastewater Treatment:
 Total removal: 3.65 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.82 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.242 1.05 1000 
 Water 48.6 360 1000 
 Soil 51.1 720 1000 
 Sediment 0.0911 3.24e+003 0 
 Persistence Time: 283 hr




 

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