Myristoyl Chloride C14H27ClO structure

Flashcard maker : Candace Young

Molecular Formula C14H27ClO
Average mass 246.817 Da
Density 0.9±0.1 g/cm3
Boiling Point 296.5±3.0 °C at 760 mmHg
Flash Point 139.6±7.4 °C
Molar Refractivity 71.8±0.3 cm3
Polarizability 28.5±0.5 10-24cm3
Surface Tension 31.0±3.0 dyne/cm
Molar Volume 268.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -1 °C Jean-Claude Bradley Open Melting Point Dataset 23083
      -1 °C Biosynth Q-201419
      -1 °C LabNetwork LN00193247
    • Experimental Flash Point:

      113 °C Biosynth Q-201419
      230 °C LabNetwork LN00193247
    • Experimental Gravity:

      0.908 g/mL Biosynth Q-201419
      113 g/mL Biosynth Q-201419
  • Miscellaneous
    • Safety:

      Danger Biosynth Q-201419
      GHS05; GHS07 Biosynth Q-201419
      H314; H335 Biosynth Q-201419
      P280; P305+P351+P338; P310 Biosynth Q-201419
  • Gas Chromatography
    • Retention Index (Kovats):

      1725 (estimated with error: 89) NIST Spectra mainlib_134097

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

Density: 0.9±0.1 g/cm3
Boiling Point: 296.5±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 139.6±7.4 °C
Index of Refraction: 1.448
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83290.63
ACD/KOC (pH 5.5): 115809.09
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83290.63
ACD/KOC (pH 7.4): 115809.09
Polar Surface Area: 17 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 268.1±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) = 5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 299.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00369 (Modified Grain method)
 MP (exp database): -1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.5779
 log Kow used: 5.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.44215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.99E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.074E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.42 (KowWin est)
 Log Kaw used: -0.090 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.510
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7385
 Biowin2 (Non-Linear Model) : 0.7937
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9521 (weeks )
 Biowin4 (Primary Survey Model) : 3.7607 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5712
 Biowin6 (MITI Non-Linear Model): 0.6396
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7507
 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): 0.492 Pa (0.00369 mm Hg)
 Log Koa (Koawin est ): 5.510
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.1E-006 
 Octanol/air (Koa) model: 7.94E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00022 
 Mackay model : 0.000488 
 Octanol/air (Koa) model: 6.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5909 E-12 cm3/molecule-sec
 Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.904 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000354 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3589
 Log Koc: 3.555 

 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 = 2.474 (BCF = 298)
 log Kow used: 5.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.0199 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.649 hours
 Half-Life from Model Lake : 149.7 hours (6.239 days)

 Removal In Wastewater Treatment:
 Total removal: 94.14 percent
 Total biodegradation: 0.43 percent
 Total sludge adsorption: 69.17 percent
 Total to Air: 24.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.38 13.8 1000 
 Water 10.5 360 1000 
 Soil 59.7 720 1000 
 Sediment 28.5 3.24e+003 0 
 Persistence Time: 562 hr


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