pentane-1,2,3,4,5-pentol C5H12O5 structure

C5H12O5 structure
Molecular Formula C5H12O5
Average mass 152.146 Da
Density 1.5±0.1 g/cm3
Boiling Point 494.5±40.0 °C at 760 mmHg
Flash Point 261.9±21.9 °C
Molar Refractivity 32.8±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 89.7±3.0 dyne/cm
Molar Volume 99.7±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 494.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 261.9±21.9 °C
Index of Refraction: 1.571
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 89.7±3.0 dyne/cm
Molar Volume: 99.7±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) = -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 345.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 102.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00196 (Modified Grain method)
 MP (exp database): 103 deg C
 BP (exp database): 216 deg C
 Subcooled liquid VP: 0.0113 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.56 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.42e+005 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 642000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.50E-011 atm-m3/mole
 Group Method: 1.09E-024 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.924E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.56 (KowWin est)
 Log Kaw used: -9.212 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.652
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.4688
 Biowin2 (Non-Linear Model) : 0.9984
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.6628 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2755 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0120
 Biowin6 (MITI Non-Linear Model): 0.9762
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0543
 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): 1.51 Pa (0.0113 mm Hg)
 Log Koa (Koawin est ): 6.652
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.99E-006 
 Octanol/air (Koa) model: 1.1E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.19E-005 
 Mackay model : 0.000159 
 Octanol/air (Koa) model: 8.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.5595 E-12 cm3/molecule-sec
 Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.245 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -2.56 (estimated)

 Volatilization from Water:
 Henry LC: 1.5E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.815E+007 hours (2.006E+006 days)
 Half-Life from Model Lake : 5.252E+008 hours (2.188E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000528 6.49 1000 
 Water 34.5 208 1000 
 Soil 65.5 416 1000 
 Sediment 0.0596 1.87e+003 0 
 Persistence Time: 387 hr




 

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