Octadecyl succinic anhydride C22H40O3 structure – Flashcards

Flashcard maker : Kelly Fisher

Molecular Formula C22H40O3
Average mass 352.551 Da
Density 0.9±0.1 g/cm3
Boiling Point 468.7±14.0 °C at 760 mmHg
Flash Point 211.8±17.3 °C
Molar Refractivity 103.8±0.3 cm3
Polarizability 41.1±0.5 10-24cm3
Surface Tension 35.0±3.0 dyne/cm
Molar Volume 374.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      79 °C TCI O0018
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      79 °C TCI
      79 °C TCI O0018
  • Gas Chromatography
    • Retention Index (Kovats):

      2747 (estimated with error: 89) NIST Spectra mainlib_231636

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

Density: 0.9±0.1 g/cm3
Boiling Point: 468.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 211.8±17.3 °C
Index of Refraction: 1.466
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 7.71
ACD/BCF (pH 5.5): 424165.03
ACD/KOC (pH 5.5): 371331.47
ACD/LogD (pH 7.4): 7.71
ACD/BCF (pH 7.4): 424165.03
ACD/KOC (pH 7.4): 371331.47
Polar Surface Area: 43 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 374.4±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) = 9.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 417.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.15E-007 (Modified Grain method)
 Subcooled liquid VP: 3.03E-006 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): 3.965e-005
 log Kow used: 9.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00043451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.58E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.685E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.58 (KowWin est)
 Log Kaw used: -0.977 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.557
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6881
 Biowin2 (Non-Linear Model) : 0.4616
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7184 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6081 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5359
 Biowin6 (MITI Non-Linear Model): 0.4441
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8000
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000404 Pa (3.03E-006 mm Hg)
 Log Koa (Koawin est ): 10.557
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00743 
 Octanol/air (Koa) model: 0.00885 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.211 
 Mackay model : 0.373 
 Octanol/air (Koa) model: 0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.7351 E-12 cm3/molecule-sec
 Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.189 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.292 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.366E+004
 Log Koc: 4.730 

 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: 9.58 (estimated)

 Volatilization from Water:
 Henry LC: 0.00258 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.342 hours
 Half-Life from Model Lake : 183 hours (7.625 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 0.125 10.4 1000 
 Water 1.87 900 1000 
 Soil 29.2 1.8e+003 1000 
 Sediment 68.8 8.1e+003 0 
 Persistence Time: 3.18e+003 hr


Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds