Nonanoyl chloride C9H17ClO structure – Flashcards

Flashcard maker : Darryl Wooten

Molecular Formula C9H17ClO
Average mass 176.684 Da
Density 1.0±0.1 g/cm3
Boiling Point 214.7±3.0 °C at 760 mmHg
Flash Point 95.0±0.0 °C
Molar Refractivity 48.6±0.3 cm3
Polarizability 19.3±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 185.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -60 °C TCI N0813
      -61 °C Alfa Aesar
      -60.5 °C Jean-Claude Bradley Open Melting Point Dataset 23517
      -61 °C Jean-Claude Bradley Open Melting Point Dataset 8120
      -61 °C Alfa Aesar A17671
    • Experimental Boiling Point:

      215 °C Alfa Aesar
      215 °C Alfa Aesar A17671
    • Experimental Flash Point:

      95 °C Alfa Aesar
      95 °C Alfa Aesar
      95 °F (35 °C)
      Alfa Aesar A17671
    • Experimental Gravity:

      20 g/mL Merck Millipore 1733
      20 g/l Merck Millipore 1733, 807171
      0.94 g/mL Alfa Aesar A17671
    • Experimental Refraction Index:

      1.438 Alfa Aesar A17671
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -60 °C TCI
      -60 °C TCI N0813
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45 Alfa Aesar A17671
      20-23-26-36/37/39-45-60 Alfa Aesar A17671
      22-34 Alfa Aesar A17671
      34 Alfa Aesar A17671
      8 Alfa Aesar A17671
      Danger Alfa Aesar A17671
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A17671
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A17671
      H314 Alfa Aesar A17671
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A17671
  • Gas Chromatography
    • Retention Index (Kovats):

      1228 (estimated with error: 89) NIST Spectra mainlib_134025, replib_232142
    • Retention Index (Linear):

      1215.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 764852; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.7±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 970.00
ACD/KOC (pH 5.5): 4781.14
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 970.00
ACD/KOC (pH 7.4): 4781.14
Polar Surface Area: 17 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 185.6±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) = 2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.248 (Mean VP of Antoine & Grain methods)
 MP (exp database): -60.5 deg C
 BP (exp database): 215.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 167.6
 log Kow used: 2.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 153.28 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 : 4.83E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.440E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.97 (KowWin est)
 Log Kaw used: -0.705 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.675
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7719
 Biowin2 (Non-Linear Model) : 0.9124
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1071 (weeks )
 Biowin4 (Primary Survey Model) : 3.8619 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5328
 Biowin6 (MITI Non-Linear Model): 0.6108
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6207
 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): 30.8 Pa (0.231 mm Hg)
 Log Koa (Koawin est ): 3.675
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.74E-008 
 Octanol/air (Koa) model: 1.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.52E-006 
 Mackay model : 7.79E-006 
 Octanol/air (Koa) model: 9.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5257 E-12 cm3/molecule-sec
 Half-Life = 0.928 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.136 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.66E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 168.1
 Log Koc: 2.226 

 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 = 1.584 (BCF = 38.33)
 log Kow used: 2.97 (estimated)

 Volatilization from Water:
 Henry LC: 0.00483 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.518 hours
 Half-Life from Model Lake : 128 hours (5.334 days)

 Removal In Wastewater Treatment:
 Total removal: 66.61 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 3.40 percent
 Total to Air: 63.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.05 22.3 1000 
 Water 33.3 360 1000 
 Soil 57.2 720 1000 
 Sediment 0.526 3.24e+003 0 
 Persistence Time: 191 hr


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