ChemSpider 2D Image | o-Chloroacetophenone | C8H7ClO

o-Chloroacetophenone

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID65696

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

o-Chloroacetophenone [Wiki]
1-(2-Chlorophenyl)ethanone [ACD/IUPAC Name]
1-(2-Chlorophényl)éthanone [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)ethanon [German] [ACD/IUPAC Name]
2′-Chloroacetophenone
2'-Chloroacetophenone
acetophenone, 2'-chloro-
Ethanone, 1- (2-chlorophenyl)-
Ethanone, 1-(2-chlorophenyl)- [ACD/Index Name]
[2142-68-9]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

183709_ALDRICH [DBID]
AI3-15920 [DBID]
AIDS017940 [DBID]
AIDS-017940 [DBID]
BRN 1858916 [DBID]
MFCD00000560 [DBID]
NSC 405474 [DBID]
NSC405474 [DBID]
ZINC01598575 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-30290]
    • Safety:

      22-36/37/38 Alfa Aesar A15232
      26-36/37 Alfa Aesar A15232
      6.1 Alfa Aesar A15232
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15232
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A15232
      GHS07 Biosynth W-107556
      H302; H319; H335 Biosynth W-107556
      H302-H315-H319-H335 Alfa Aesar A15232
      Harmful/Lachrymatory/ SynQuest 2617-5-Y8
      Harmful/Lachrymatory/Toxic SynQuest 65178
      IRRITANT Matrix Scientific 075239
      P261; P305+P351+P338 Biosynth W-107556
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15232
      R20/21/22,R36/37/38 SynQuest 2617-5-Y8
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2617-5-Y8
      Toxic/Harmful/Irritant/Lachrymatory SynQuest 2617-5-Y8
      Warning Alfa Aesar A15232
      Warning Biosynth W-107556
  • Gas Chromatography
    • Retention Index (Kovats):

      1209 (estimated with error: 89) NIST Spectra mainlib_235825, replib_118928, replib_289556, replib_5186
      1167.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 2142689; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1170.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 2142689; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1183.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 2142689; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1193.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 2142689; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1236.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 2142689; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1240.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 2142689; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2142689; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 195.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 89.6±11.0 °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: 2.09
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.17
ACD/KOC (pH 5.5): 398.79
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.17
ACD/KOC (pH 7.4): 398.79
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) =  2.09
       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):  0.122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1188
       log Kow used: 2.09 (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]:  2.089E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (exp database)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.617
      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):  15.1 Pa (0.113 mm Hg)
  Log Koa (Koawin est  ): 5.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-006 
       Mackay model           :  1.59E-005 
       Octanol/air (Koa) model:  8.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3524 E-12 cm3/molecule-sec
      Half-Life =     7.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.38
      Log Koc:  1.883 

 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 = 0.069 (BCF = 1.173)
       log Kow used: 2.09 (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:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.26            190          1000       
   Water     28.7            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 824 hr




                    

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