1-Propoxybutane C7H16O structure – Flashcards

Flashcard maker : Kate Moore

C7H16O structure
Molecular Formula C7H16O
Average mass 116.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 117.2±3.0 °C at 760 mmHg
Flash Point 15.6±5.7 °C
Molar Refractivity 36.2±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 23.2±3.0 dyne/cm
Molar Volume 150.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      793 (estimated with error: 68) NIST Spectra mainlib_1904, replib_99443
    • Retention Index (Normal Alkane):

      780 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3073925; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      870 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 3073925; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 117.2±3.0 °C at 760 mmHg
Vapour Pressure: 21.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±0.0 kJ/mol
Flash Point: 15.6±5.7 °C
Index of Refraction: 1.397
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.24
ACD/KOC (pH 5.5): 498.75
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.24
ACD/KOC (pH 7.4): 498.75
Polar Surface Area: 9 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 150.4±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) = 2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 120.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 20.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 118.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 726.2
 log Kow used: 2.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1825.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.55E-003 atm-m3/mole
 Group Method: 2.56E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.295E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.52 (KowWin est)
 Log Kaw used: -0.838 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4533
 Biowin2 (Non-Linear Model) : 0.4435
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2320 (weeks )
 Biowin4 (Primary Survey Model) : 3.9394 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6158
 Biowin6 (MITI Non-Linear Model): 0.7773
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2319
 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): 2.55E+003 Pa (19.1 mm Hg)
 Log Koa (Koawin est ): 3.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.18E-009 
 Octanol/air (Koa) model: 5.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.25E-008 
 Mackay model : 9.42E-008 
 Octanol/air (Koa) model: 4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.7889 E-12 cm3/molecule-sec
 Half-Life = 0.469 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.632 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.84E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.57
 Log Koc: 1.440 

 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 = 1.242 (BCF = 17.47)
 log Kow used: 2.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.347 hours
 Half-Life from Model Lake : 105.1 hours (4.378 days)

 Removal In Wastewater Treatment:
 Total removal: 51.70 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 2.03 percent
 Total to Air: 49.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.36 11.3 1000 
 Water 40.7 360 1000 
 Soil 52.6 720 1000 
 Sediment 0.293 3.24e+003 0 
 Persistence Time: 160 hr


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