1,20-Icosanediol C20H42O2 structure

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Molecular Formula C20H42O2
Average mass 314.546 Da
Density 0.9±0.1 g/cm3
Boiling Point 431.0±18.0 °C at 760 mmHg
Flash Point 181.3±15.8 °C
Molar Refractivity 97.8±0.3 cm3
Polarizability 38.8±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 353.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      111-112 °C / 103 mmHg FooDB FDB020840
    • Experimental Boiling Point:

      1.5 °C / 215 mmHg (35.7165 °C / 760 mmHg)
      FooDB FDB020840

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

Density: 0.9±0.1 g/cm3
Boiling Point: 431.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 181.3±15.8 °C
Index of Refraction: 1.465
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36804.89
ACD/KOC (pH 5.5): 64544.43
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36804.89
ACD/KOC (pH 7.4): 64544.43
Polar Surface Area: 40 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 353.7±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) = 7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 421.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.75E-010 (Modified Grain method)
 Subcooled liquid VP: 1.73E-008 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): 0.003013
 log Kow used: 7.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.016181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.14E-005 atm-m3/mole
 Group Method: 2.81E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.339E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.64 (KowWin est)
 Log Kaw used: -3.058 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.698
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9153
 Biowin2 (Non-Linear Model) : 0.6852
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8240 (weeks )
 Biowin4 (Primary Survey Model) : 3.6528 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0869
 Biowin6 (MITI Non-Linear Model): 0.9828
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.6214
 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): 2.31E-006 Pa (1.73E-008 mm Hg)
 Log Koa (Koawin est ): 10.698
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.3 
 Octanol/air (Koa) model: 0.0122 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.979 
 Mackay model : 0.99 
 Octanol/air (Koa) model: 0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.7566 E-12 cm3/molecule-sec
 Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.802 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2444
 Log Koc: 3.388 

 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 = 2.433 (BCF = 271)
 log Kow used: 7.64 (estimated)

 Volatilization from Water:
 Henry LC: 2.14E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 50.33 hours (2.097 days)
 Half-Life from Model Lake : 697.8 hours (29.08 days)

 Removal In Wastewater Treatment:
 Total removal: 93.99 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.21 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 0.194 7.61 1000 
 Water 3.67 360 1000 
 Soil 31.6 720 1000 
 Sediment 64.6 3.24e+003 0 
 Persistence Time: 1.32e+003 hr




 

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