1-Isopropoxypropane C6H14O structure – Flashcards

Flashcard maker : Kayden Hussain

C6H14O structure
Molecular Formula C6H14O
Average mass 102.175 Da
Density 0.8±0.1 g/cm3
Boiling Point 80.4±3.0 °C at 760 mmHg
Flash Point -7.7±8.8 °C
Molar Refractivity 31.5±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 21.1±3.0 dyne/cm
Molar Volume 134.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 68) NIST Spectra mainlib_61392, replib_1186
      609 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 627087; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      613 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 627087; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      593 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 627087; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 80.4±3.0 °C at 760 mmHg
Vapour Pressure: 94.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±3.0 kJ/mol
Flash Point: -7.7±8.8 °C
Index of Refraction: 1.386
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.35
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.35
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 134.3±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) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 82.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -87.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 85.7 (Mean VP of Antoine & Grain methods)
 BP (exp database): 83 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2452
 log Kow used: 1.96 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4700 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9264 mg/L
 Wat Sol (Exper. database match) = 4700.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 3.01E-003 atm-m3/mole
 Exper Database: 2.45E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.699E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -0.999 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.959
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3515
 Biowin2 (Non-Linear Model) : 0.1334
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9647 (weeks )
 Biowin4 (Primary Survey Model) : 3.6906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4590
 Biowin6 (MITI Non-Linear Model): 0.5711
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2262
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.11E+004 Pa (82.9 mm Hg)
 Log Koa (Koawin est ): 2.959
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.71E-010 
 Octanol/air (Koa) model: 2.23E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.8E-009 
 Mackay model : 2.17E-008 
 Octanol/air (Koa) model: 1.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.6126 E-12 cm3/molecule-sec
 Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.676 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.53
 Log Koc: 1.098 

 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 = 0.808 (BCF = 6.421)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 0.00245 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.273 hours
 Half-Life from Model Lake : 98.65 hours (4.11 days)

 Removal In Wastewater Treatment:
 Total removal: 50.36 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.30 percent
 Total to Air: 49.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.71 11.4 1000 
 Water 58.5 360 1000 
 Soil 31.6 720 1000 
 Sediment 0.198 3.24e+003 0 
 Persistence Time: 112 hr




 

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