m-Chloroacetophenone C8H7ClO structure – Flashcards

Flashcard maker : Lesly Ford

C8H7ClO structure
Molecular Formula C8H7ClO
Average mass 154.594 Da
Density 1.2±0.1 g/cm3
Boiling Point 228.0±0.0 °C at 760 mmHg
Flash Point 106.3±13.7 °C
Molar Refractivity 41.2±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 132.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      227-229 °C Matrix Scientific
      227-229 °C Alfa Aesar A15592
      227-229 °C Matrix Scientific 084500
      227-229 °C SynQuest 57225, 2617-5-X0
      227-229 °C Oakwood
      228 °C Biosynth W-100057
      227-229 °C LabNetwork LN00183145
    • Experimental Flash Point:

      105 °C Alfa Aesar
      105 °C Biosynth W-100057
      105 °F (40.5556 °C)
      Alfa Aesar A15592
      105 °C SynQuest 57225, 2617-5-X0
      105 °C Oakwood
      105 °C LabNetwork LN00183145
    • Experimental Gravity:

      1.191 g/mL Biosynth W-100057
      1.191 g/mL Alfa Aesar A15592
      1.191 g/mL Matrix Scientific 084500
      1.191 g/mL SynQuest 2617-5-X0
      1.198 g/mL Oakwood
      1.198 g/mL Fluorochem
      105 g/mL Biosynth W-100057
      1.198 g/l Fluorochem 024871
    • Experimental Refraction Index:

      1.5506 Alfa Aesar A15592
      1.55 SynQuest 57225, 2617-5-X0
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      colorless liquid Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      22-36/37/38 Alfa Aesar A15592
      26-36/37 Alfa Aesar A15592
      36/37/38 Novochemy
      6.1 Alfa Aesar A15592
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15592
      GHS02; GHS07; GHS09 Novochemy
      GHS07 Biosynth W-100057
      H302-H315-H319-H335 Alfa Aesar A15592
      H315; H319; H335 Biosynth W-100057
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 084500
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100057
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15592
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      Toxic/Harmful/Irritant/Lachrymatory SynQuest 2617-5-X0, 57225
      Very Toxic/Irritant/Lachrymatory/Keep Cold SynQuest 2617-5-X0
      Warning Alfa Aesar A15592
      Warning Biosynth W-100057
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1209 (estimated with error: 89) NIST Spectra mainlib_229199, replib_5187

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

Density: 1.2±0.1 g/cm3
Boiling Point: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 106.3±13.7 °C
Index of Refraction: 1.532
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.09
ACD/KOC (pH 5.5): 444.32
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.09
ACD/KOC (pH 7.4): 444.32
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 132.9±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) = 2.32
 Log Kow (Exper. database match) = 2.51
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0375 (Mean VP of Antoine & Grain methods)
 BP (exp database): 244 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 520.2
 log Kow used: 2.51 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1608.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.27E-006 atm-m3/mole
 Group Method: 9.30E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.466E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.51 (exp database)
 Log Kaw used: -3.527 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.037
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4984
 Biowin2 (Non-Linear Model) : 0.1604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6285 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4371 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4094
 Biowin6 (MITI Non-Linear Model): 0.3051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4194
 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): 4.83 Pa (0.0362 mm Hg)
 Log Koa (Koawin est ): 6.037
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.22E-007 
 Octanol/air (Koa) model: 2.67E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.24E-005 
 Mackay model : 4.97E-005 
 Octanol/air (Koa) model: 2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6801 E-12 cm3/molecule-sec
 Half-Life = 15.726 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.82
 Log Koc: 1.874 

 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 = 0.393 (BCF = 2.47)
 log Kow used: 2.51 (expkow database)

 Volatilization from Water:
 Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 79.55 hours (3.314 days)
 Half-Life from Model Lake : 972 hours (40.5 days)

 Removal In Wastewater Treatment:
 Total removal: 3.63 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.01 percent
 Total to Air: 0.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.08 378 1000 
 Water 22.5 900 1000 
 Soil 74.3 1.8e+003 1000 
 Sediment 0.187 8.1e+003 0 
 Persistence Time: 954 hr


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