Pentacosylic acid C25H50O2 structure

C25H50O2 structure
Molecular Formula C25H50O2
Average mass 382.663 Da
Density 0.9±0.1 g/cm3
Boiling Point 412.4±8.0 °C at 760 mmHg
Flash Point 185.0±13.3 °C
Molar Refractivity 119.4±0.3 cm3
Polarizability 47.3±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 435.8±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 412.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 185.0±13.3 °C
Index of Refraction: 1.460
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 11.94
ACD/LogD (pH 5.5): 9.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2330721.00
ACD/LogD (pH 7.4): 8.05
ACD/BCF (pH 7.4): 183399.31
ACD/KOC (pH 7.4): 37390.61
Polar Surface Area: 37 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 435.8±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) = 11.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 463.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.02E-009 (Modified Grain method)
 Subcooled liquid VP: 2.3E-007 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): 1.852e-006
 log Kow used: 11.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1884e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.70E-004 atm-m3/mole
 Group Method: 8.29E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.637E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.38 (KowWin est)
 Log Kaw used: -1.820 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.200
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7465
 Biowin2 (Non-Linear Model) : 0.5154
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0165 (weeks )
 Biowin4 (Primary Survey Model) : 3.9503 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8918
 Biowin6 (MITI Non-Linear Model): 0.9249
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2233
 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): 3.07E-005 Pa (2.3E-007 mm Hg)
 Log Koa (Koawin est ): 13.200
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0978 
 Octanol/air (Koa) model: 3.89 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.779 
 Mackay model : 0.887 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.3717 E-12 cm3/molecule-sec
 Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.965 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.474E+005
 Log Koc: 5.928 

 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: 11.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.378 hours
 Half-Life from Model Lake : 200.9 hours (8.37 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.207 7.93 1000 
 Water 3.58 360 1000 
 Soil 31 720 1000 
 Sediment 65.2 3.24e+003 0 
 Persistence Time: 1.32e+003 hr




 

Click to predict properties on the Chemicalize site