2-Cyclopentenol C5H8O structure – Flashcards

Flashcard maker : Lewis Edwards

C5H8O structure
Molecular Formula C5H8O
Average mass 84.116 Da
Density 1.1±0.1 g/cm3
Boiling Point 136.5±19.0 °C at 760 mmHg
Flash Point 42.0±13.7 °C
Molar Refractivity 24.3±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 39.7±3.0 dyne/cm
Molar Volume 79.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-41382]
    • Safety:

      20/21/22 Novochemy
      [NC-41382]
      20/21/36/37/39 Novochemy
      [NC-41382]
      GHS07; GHS09 Novochemy
      [NC-41382]
      H332; H403 Novochemy
      [NC-41382]
      P332+P313; P305+P351+P338 Novochemy
      [NC-41382]
      R52/53 Novochemy
      [NC-41382]
      Warning Novochemy
      [NC-41382]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 136.5±19.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.6±6.0 kJ/mol
Flash Point: 42.0±13.7 °C
Index of Refraction: 1.526
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.10
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 54.10
Polar Surface Area: 20 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 79.0±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) = 0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.28 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.657e+004
 log Kow used: 0.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 71772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.24E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.791E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.93 (KowWin est)
 Log Kaw used: -3.878 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.808
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8662
 Biowin2 (Non-Linear Model) : 0.9494
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1732 (weeks )
 Biowin4 (Primary Survey Model) : 3.8558 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6873
 Biowin6 (MITI Non-Linear Model): 0.8179
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6212
 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): 275 Pa (2.06 mm Hg)
 Log Koa (Koawin est ): 4.808
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-008 
 Octanol/air (Koa) model: 1.58E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.95E-007 
 Mackay model : 8.74E-007 
 Octanol/air (Koa) model: 1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 63.5247 E-12 cm3/molecule-sec
 Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.021 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): 6.34E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.395
 Log Koc: 0.643 

 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: 0.93 (estimated)

 Volatilization from Water:
 Henry LC: 3.24E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 166.7 hours (6.945 days)
 Half-Life from Model Lake : 1895 hours (78.96 days)

 Removal In Wastewater Treatment:
 Total removal: 2.06 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.157 1.03 1000 
 Water 45 360 1000 
 Soil 54.8 720 1000 
 Sediment 0.0889 3.24e+003 0 
 Persistence Time: 343 hr




 

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