4-Chloropropiophenone C9H9ClO structure

Flashcard maker : Michael Seabolt

C9H9ClO structure
Molecular Formula C9H9ClO
Average mass 168.620 Da
Density 1.1±0.1 g/cm3
Boiling Point 276.6±0.0 °C at 760 mmHg
Flash Point 123.5±11.0 °C
Molar Refractivity 45.8±0.3 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 149.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      35 °C TCI C1616
      33-36 °C Alfa Aesar
      45-47 °C Alfa Aesar A12542
      32-35 °C Merck Millipore 3340, 820334
      37.3 °C Jean-Claude Bradley Open Melting Point Dataset 17774
      35.5 °C Jean-Claude Bradley Open Melting Point Dataset 27294
      35 °C Jean-Claude Bradley Open Melting Point Dataset 4993
      33-36 °C Alfa Aesar A11633
    • Experimental Boiling Point:

      123-124 °C / 13 mm (273.5606-274.906 °C / 760 mmHg)
      Alfa Aesar A12542
      125-126 °C / 13 mm (276.2513-277.5966 °C / 760 mmHg)
      Alfa Aesar A11633
    • Experimental LogP:

      2.881 Vitas-M STK397560
    • Experimental Flash Point:

      110 °C Alfa Aesar A12542,
      110 °F (43.3333 °C)
      Alfa Aesar A11633
    • Experimental Solubility:

      Insoluble in water Alfa Aesar A11633
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      35 °C TCI
      35 °C TCI C1616
  • Miscellaneous
    • Appearance:

      White solid Novochemy
      [NC-30294]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30294]
      26-37 Alfa Aesar A11633
      36/37/38 Novochemy
      [NC-30294]
      36/38 Alfa Aesar A11633
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12542
      GHS07; GHS09 Novochemy
      [NC-30294]
      H315-H319 Alfa Aesar A11633
      H332; H403 Novochemy
      [NC-30294]
      IRRITANT Alfa Aesar A11633
      IRRITANT Matrix Scientific 075457
      Irritant SynQuest 2617-5-10
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30294]
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar A11633
      R52/53 Novochemy
      [NC-30294]
      Warning Alfa Aesar A11633
      Warning Novochemy
      [NC-30294]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11633
  • Gas Chromatography
    • Retention Index (Kovats):

      1308 (estimated with error: 89) NIST Spectra mainlib_21990, replib_6500, replib_62056

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 123.5±11.0 °C
Index of Refraction: 1.525
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.63
ACD/KOC (pH 5.5): 680.27
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.63
ACD/KOC (pH 7.4): 680.27
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 149.4±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) = 2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 239.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0345 (Modified Grain method)
 MP (exp database): 37.3 deg C
 Subcooled liquid VP: 0.0446 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): 249
 log Kow used: 2.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 509.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.65E-006 atm-m3/mole
 Group Method: 1.31E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.074E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.81 (KowWin est)
 Log Kaw used: -3.404 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.214
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4917
 Biowin2 (Non-Linear Model) : 0.1354
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5975 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4169 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4171
 Biowin6 (MITI Non-Linear Model): 0.3103
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3934
 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): 5.95 Pa (0.0446 mm Hg)
 Log Koa (Koawin est ): 6.214
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.04E-007 
 Octanol/air (Koa) model: 4.02E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.82E-005 
 Mackay model : 4.04E-005 
 Octanol/air (Koa) model: 3.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.4813 E-12 cm3/molecule-sec
 Half-Life = 4.311 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 51.728 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.93E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144.6
 Log Koc: 2.160 

 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 = 0.623 (BCF = 4.198)
 log Kow used: 2.81 (estimated)

 Volatilization from Water:
 Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 59.36 hours (2.473 days)
 Half-Life from Model Lake : 756.5 hours (31.52 days)

 Removal In Wastewater Treatment:
 Total removal: 5.05 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.23 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.15 103 1000 
 Water 19.8 900 1000 
 Soil 77.7 1.8e+003 1000 
 Sediment 0.299 8.1e+003 0 
 Persistence Time: 991 hr




 

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