ChemSpider 2D Image | PC4933500 | C13H10ClNO

PC4933500

  • Molecular FormulaC13H10ClNO
  • Average mass231.678 Da
  • Monoisotopic mass231.045090 Da
  • ChemSpider ID12339

More details:

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

(2-Amino-5-chlorophenyl)(phenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-chlorophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-5-chlorphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
211-949-7 [EINECS]
2-Amino-5-chlorbenzophenone [German] [ACD/IUPAC Name]
2-Amino-5-chlorobenzophenone [ACD/IUPAC Name]
475640 [Beilstein]
719-59-5 [RN]
Methanone, (2-amino-5-chlorophenyl)phenyl- [ACD/Index Name]
PC4933500
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FR80014ZBT [DBID]
MFCD00007839 [DBID]
07401_FLUKA [DBID]
A45564_ALDRICH [DBID]
BRN 0475640 [DBID]
NSC 84157 [DBID]
NSC84157 [DBID]
UNII:FR80014ZBT [DBID]
UNII-FR80014ZBT [DBID]
ZINC00155592 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2094 (estimated with error: 89) NIST Spectra mainlib_247677, replib_297886, replib_232091
      2005 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 719595; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Weston, S.I.; Japp, M.; Partridge, J.; Osselton, M.D., Collection of analytical data for benzodiazepines and benzophenones. Appendix, J. Chromatogr., 538, 1991, 277-284.) NIST Spectra nist ri
      2028 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 719595; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.88 um; Data type: Kovats RI; Authors: Weston, S.I.; Japp, M.; Partridge, J.; Osselton, M.D., Collection of analytical data for benzodiazepines and benzophenones. Appendix, J. Chromatogr., 538, 1991, 277-284.) NIST Spectra nist ri
      2015 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 719595; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.88 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri
      2027 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 719595; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri
      2067 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 719595; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      2046 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 719595; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2039 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 719595; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2085.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.34 mm; Column length: 18 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 100 C; End T: 275 C; End time: 5 min; Start time: 2 min; CAS no: 719595; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Baere, S.M.; Lambert, W.E.; van Bocxlaer, J.F.; de Leenheer, A.P., Quantitative gas chromatographic analysis of 3-cyano-3,3-diphenylpropionic acid, the acidic metabolite of bezitramide (Burgodin), in urine, J. Anal. Toxicol., 20, 1996, 159-164.) NIST Spectra nist ri

    • Retention Index (Linear):

      2027 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 719595; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 424.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.4±25.9 °C
Index of Refraction: 1.636
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.07
ACD/KOC (pH 5.5): 1443.75
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.07
ACD/KOC (pH 7.4): 1443.76
Polar Surface Area: 43 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 181.8±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    MP  (exp database):  99 deg C
    Subcooled liquid VP: 5.43E-005 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):  21.14
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3560
   Biowin2 (Non-Linear Model)     :   0.0543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0548
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7812
 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):  0.00724 Pa (5.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.0578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4285 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.1
      Log Koc:  2.683 

 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 = 1.299 (BCF = 19.92)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+006  hours   (7.295E+004 days)
    Half-Life from Model Lake :  1.91E+007  hours   (7.958E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00373         8.44         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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