pentan-1-ol C5H11O structure

Flashcard maker : Lily Taylor

C5H11O structure
Molecular Formula C5H11O
Average mass Da
Density
Boiling Point 138.5±3.0 °C at 760 mmHg
Flash Point 49.8±4.6 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 138.5±3.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.8±6.0 kJ/mol
Flash Point: 49.8±4.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.62
ACD/KOC (pH 5.5): 175.89
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.62
ACD/KOC (pH 7.4): 175.89
Polar Surface Area: 20 Å2
Polarizability:
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) = 1.33
 Log Kow (Exper. database match) = 1.51
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -49.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.65 (Mean VP of Antoine & Grain methods)
 MP (exp database): -78.9 deg C
 BP (exp database): 137.9 deg C
 VP (exp database): 2.20E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.089e+004
 log Kow used: 1.51 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.2e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21200 mg/L
 Wat Sol (Exper. database match) = 22000.00
 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 : 1.33E-005 atm-m3/mole
 Group Method: 1.38E-005 atm-m3/mole
 Exper Database: 1.30E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.471E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.51 (exp database)
 Log Kaw used: -3.275 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.785
 Log Koa (experimental database): 4.690

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9727
 Biowin2 (Non-Linear Model) : 0.9912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4627 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1191 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8091
 Biowin6 (MITI Non-Linear Model): 0.9383
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6755
 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): 293 Pa (2.2 mm Hg)
 Log Koa (Exp database): 4.690
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.02E-008 
 Octanol/air (Koa) model: 1.2E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.69E-007 
 Mackay model : 8.18E-007 
 Octanol/air (Koa) model: 9.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3031 E-12 cm3/molecule-sec
 Half-Life = 1.288 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.458 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.94E-007 (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 = 0.463 (BCF = 2.902)
 log Kow used: 1.51 (expkow database)

 Volatilization from Water:
 Henry LC: 1.3E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 43.24 hours (1.802 days)
 Half-Life from Model Lake : 550.5 hours (22.94 days)

 Removal In Wastewater Treatment:
 Total removal: 2.69 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 0.72 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.65 23.1 1000 
 Water 35.9 208 1000 
 Soil 60.3 416 1000 
 Sediment 0.08 1.87e+003 0 
 Persistence Time: 249 hr




 

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