1-methoxy-2-methyl-propane C5H11O structure – Flashcards

Flashcard maker : Briley Leonard

C5H11O structure
Molecular Formula C5H11O
Average mass Da
Boiling Point 56.5±8.0 °C at 760 mmHg
Flash Point -21.7±10.2 °C
Molar Refractivity
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Boiling Point: 56.5±8.0 °C at 760 mmHg
Vapour Pressure: 239.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -21.7±10.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 147.66
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.66
Polar Surface Area: 9 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 57.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): -100.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 221 (Mean VP of Antoine & Grain methods)
 BP (exp database): 58.6 deg C
 VP (exp database): 2.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7028
 log Kow used: 1.47 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.11e+004 mg/L (25 deg C)
 Exper. Ref: SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27522 mg/L
 Wat Sol (Exper. database match) = 11100.00
 Exper. Ref: SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.02E-003 atm-m3/mole
 Group Method: 1.62E-003 atm-m3/mole
 Exper Database: 2.21E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.647E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.47 (KowWin est)
 Log Kaw used: -1.044 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.514
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3582
 Biowin2 (Non-Linear Model) : 0.1581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
 Biowin4 (Primary Survey Model) : 3.7108 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4513
 Biowin6 (MITI Non-Linear Model): 0.5651
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2003
 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): 2.81E+004 Pa (211 mm Hg)
 Log Koa (Koawin est ): 2.514
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-010 
 Octanol/air (Koa) model: 8.02E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.85E-009 
 Mackay model : 8.53E-009 
 Octanol/air (Koa) model: 6.41E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9620 E-12 cm3/molecule-sec
 Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.579 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.19E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.794
 Log Koc: 0.832 

 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 = 0.429 (BCF = 2.688)
 log Kow used: 1.47 (estimated)

 Volatilization from Water:
 Henry LC: 0.00221 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.207 hours
 Half-Life from Model Lake : 91.89 hours (3.829 days)

 Removal In Wastewater Treatment:
 Total removal: 47.86 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.14 percent
 Total to Air: 46.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.2 17.2 1000 
 Water 64.6 360 1000 
 Soil 20 720 1000 
 Sediment 0.151 3.24e+003 0 
 Persistence Time: 102 hr


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