1-pentyn-5-ol C5H8O structure

C5H8O structure
Molecular Formula C5H8O
Average mass 84.116 Da
Density 0.9±0.1 g/cm3
Boiling Point 154.0±0.0 °C at 760 mmHg
Flash Point 61.7±0.0 °C
Molar Refractivity 24.6±0.3 cm3
Polarizability 9.7±0.5 10-24cm3
Surface Tension 36.4±3.0 dyne/cm
Molar Volume 92.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-17331]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-17331]
      23-26-37 Alfa Aesar A10405
      36/37/38 Alfa Aesar A10405
      36/37/38 Novochemy
      [NC-17331]
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A10405
      GHS02; GHS07; GHS09 Novochemy
      [NC-17331]
      H315-H319-H335 Alfa Aesar A10405
      H332; H403 Novochemy
      [NC-17331]
      P260-P280g-P305+P351+P338 Alfa Aesar A10405
      P305+P351+P338; P376; P270 Novochemy
      [NC-17331]
      R10,R36/37/38 SynQuest 2501-1-01
      R52/53 Novochemy
      [NC-17331]
      S9,S16,S23,S24/25,S26,S33,S36/337/39,S45 SynQuest 2501-1-01
      Warning Alfa Aesar A10405
      Warning Novochemy
      [NC-17331]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10405
  • Gas Chromatography
    • Retention Index (Kovats):

      759 (estimated with error: 41) NIST Spectra mainlib_197242, replib_125408, replib_231208
    • Retention Index (Normal Alkane):

      1333 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 5390045; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 48, 2000, 4290-4293.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.5±6.0 kJ/mol
Flash Point: 61.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.55
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.55
Polar Surface Area: 20 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 92.3±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) = 0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.08 (Mean VP of Antoine & Grain methods)
 BP (exp database): 154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.38e+005
 log Kow used: 0.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-006 atm-m3/mole
 Group Method: 3.54E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.662E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.56 (KowWin est)
 Log Kaw used: -4.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.931
 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) : 0.7713
 Biowin6 (MITI Non-Linear Model): 0.9161
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0468
 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): 129 Pa (0.966 mm Hg)
 Log Koa (Koawin est ): 4.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.33E-008 
 Octanol/air (Koa) model: 2.09E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.41E-007 
 Mackay model : 1.86E-006 
 Octanol/air (Koa) model: 1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.7227 E-12 cm3/molecule-sec
 Half-Life = 0.779 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.353 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.506
 Log Koc: 0.654 

 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: 0.56 (estimated)

 Volatilization from Water:
 Henry LC: 3.54E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1518 hours (63.24 days)
 Half-Life from Model Lake : 1.664E+004 hours (693.1 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.72 18.7 1000 
 Water 44.3 360 1000 
 Soil 53.9 720 1000 
 Sediment 0.0838 3.24e+003 0 
 Persistence Time: 381 hr




 

Click to predict properties on the Chemicalize site

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