1-?1-oxidanylhexane C6H13O structure – Flashcards

Flashcard maker : Oscar Hall

C6H13O structure
Molecular Formula C6H13O
Average mass Da
Boiling Point 158.2±3.0 °C at 760 mmHg
Flash Point 62.5±4.6 °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: 158.2±3.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.0±6.0 kJ/mol
Flash Point: 62.5±4.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.85
ACD/KOC (pH 5.5): 262.76
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.85
ACD/KOC (pH 7.4): 262.76
Polar Surface Area: 0 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) = 1.82
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -37.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.881 (Mean VP of Antoine & Grain methods)
 MP (exp database): -44.6 deg C
 BP (exp database): 157.6 deg C
 VP (exp database): 9.28E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6885
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5900 mg/L (25 deg C)
 Water Sol (Exper. database match) = 6260 mg/L (25 deg C)
 Exper. Ref: HANSCH,C ET AL. (1968)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7135.9 mg/L
 Wat Sol (Exper. database match) = 5900.00
 Wat Sol (Exper. database match) = 6260.00
 Exper. Ref: HANSCH,C ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.76E-005 atm-m3/mole
 Group Method: 1.94E-005 atm-m3/mole
 Exper Database: 1.71E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.720E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -3.155 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.185
 Log Koa (experimental database): 5.180

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9661
 Biowin2 (Non-Linear Model) : 0.9892
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0988 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8168
 Biowin6 (MITI Non-Linear Model): 0.9397
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7015
 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): 124 Pa (0.928 mm Hg)
 Log Koa (Exp database): 5.180
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.42E-008 
 Octanol/air (Koa) model: 3.72E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.76E-007 
 Mackay model : 1.94E-006 
 Octanol/air (Koa) model: 2.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.7161 E-12 cm3/molecule-sec
 Half-Life = 1.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.210 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.41E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.311
 Log Koc: 0.920 

 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 = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 1.71E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 35.64 hours (1.485 days)
 Half-Life from Model Lake : 473.6 hours (19.73 days)

 Removal In Wastewater Treatment:
 Total removal: 3.20 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.16 percent
 Total to Air: 0.94 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.1 20.5 1000 
 Water 31.2 208 1000 
 Soil 65.6 416 1000 
 Sediment 0.103 1.87e+003 0 
 Persistence Time: 263 hr


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