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Heptanoyl chloride C7H13ClO structure

Flashcard maker : Kolby Cobb

C7H13ClO structure
Molecular Formula C7H13ClO
Average mass 148.630 Da
Density 1.0±0.1 g/cm3
Boiling Point 174.4±3.0 °C at 760 mmHg
Flash Point 67.7±7.4 °C
Molar Refractivity 39.4±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 29.0±3.0 dyne/cm
Molar Volume 152.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -84 °C Alfa Aesar
      -83.8 °C Jean-Claude Bradley Open Melting Point Dataset 18154
      -84 °C Jean-Claude Bradley Open Melting Point Dataset 7284
      -84 °C Alfa Aesar L03315
    • Experimental Boiling Point:

      172-174 °C Alfa Aesar
      172-174 °C Alfa Aesar L03315
    • Experimental Flash Point:

      64 °C Alfa Aesar
      64 °C Alfa Aesar L03315
      58 °C Alfa Aesar
      58 °F (14.4444 °C)
      Alfa Aesar L03315
    • Experimental Gravity:

      0.96 g/mL Alfa Aesar L03315
    • Experimental Refraction Index:

      1.43 Alfa Aesar L03315
  • Miscellaneous
    • Safety:

      14-34 Alfa Aesar L03315
      26-36/37/39-45 Alfa Aesar L03315
      34 Alfa Aesar L03315
      7/8-20-23-26-30-33-36/37/39-45-60 Alfa Aesar L03315
      8 Alfa Aesar L03315
      CORROSIVE Alfa Aesar L03315
      Danger Alfa Aesar L03315
      Danger Biosynth W-107250
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L03315
      GHS05; GHS06 Biosynth W-107250
      H314; H330 Biosynth W-107250
      H314-H226-EUH014 Alfa Aesar L03315
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L03315
      P260; P280; P284; P305+P351+P338; P310 Biosynth W-107250
  • Gas Chromatography
    • Retention Index (Kovats):

      1029 (estimated with error: 89) NIST Spectra mainlib_229037, replib_46705
    • Retention Index (Linear):

      1012.1 (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: 2528612; 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: 174.4±3.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 67.7±7.4 °C
Index of Refraction: 1.429
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.49
ACD/KOC (pH 5.5): 1193.09
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.49
ACD/KOC (pH 7.4): 1193.09
Polar Surface Area: 17 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 152.6±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) = 1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): -18.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -83.8 deg C
 BP (exp database): 145 deg C
 VP (exp database): 4.46E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1557
 log Kow used: 1.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1529.1 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 : 2.74E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.039E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (KowWin est)
 Log Kaw used: -0.951 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.931
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7852
 Biowin2 (Non-Linear Model) : 0.9394
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1690 (weeks )
 Biowin4 (Primary Survey Model) : 3.9024 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5174
 Biowin6 (MITI Non-Linear Model): 0.5991
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5687
 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): 59.5 Pa (0.446 mm Hg)
 Log Koa (Koawin est ): 2.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.04E-008 
 Octanol/air (Koa) model: 2.09E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.82E-006 
 Mackay model : 4.04E-006 
 Octanol/air (Koa) model: 1.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.6996 E-12 cm3/molecule-sec
 Half-Life = 1.229 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.754 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.93E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 49.43
 Log Koc: 1.694 

 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 = 0.827 (BCF = 6.718)
 log Kow used: 1.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.00274 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.505 hours
 Half-Life from Model Lake : 118.6 hours (4.943 days)

 Removal In Wastewater Treatment:
 Total removal: 52.99 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.27 percent
 Total to Air: 51.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 19 29.5 1000 
 Water 53.5 360 1000 
 Soil 27.2 720 1000 
 Sediment 0.185 3.24e+003 0 
 Persistence Time: 122 hr




 

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