ChemSpider 2D Image | DJ0200000 | C13H9Cl2NO

DJ0200000

  • Molecular FormulaC13H9Cl2NO
  • Average mass266.123 Da
  • Monoisotopic mass265.006134 Da
  • ChemSpider ID17070

More details:






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

(2-Amino-5-chlorophenyl)(2-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-chlorophényl)(2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-5-chlorphenyl)(2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
220-985-2 [EINECS]
2958-36-3 [RN]
2-Amino-2',5-dichlorobenzophenone
2'-Amino-5'-chlorobenzoyl-2-chlorobenzene
DJ0200000
Lorazepam Related Compound B
Methanone, (2-amino-5-chlorophenyl)(2-chlorophenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G806VEO3KE [DBID]
MFCD00007840 [DBID]
105155_ALDRICH [DBID]
BRN 0652774 [DBID]
CCRIS 4693 [DBID]
MLS000665105 [DBID]
NSC611905 [DBID]
SMR000270335 [DBID]
UNII:G806VEO3KE [DBID]
UNII-G806VEO3KE [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22004]
    • Safety:

      20/21/22 Novochemy [NC-22004]
      20/21/36/37/39 Novochemy [NC-22004]
      22-36/37/38 Alfa Aesar B20360
      26-36/37 Alfa Aesar B20360
      GHS07 Biosynth W-106984
      GHS07; GHS09 Novochemy [NC-22004]
      H302-H315-H319-H335 Alfa Aesar B20360
      H315; H319; H335 Biosynth W-106984
      H332; H403 Novochemy [NC-22004]
      Harmful/Irritant SynQuest 4H56-5-P2, 64744
      IRRITANT Matrix Scientific 090732
      P261; P305+P351+P338 Biosynth W-106984
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20360
      P332+P313; P305+P351+P338 Novochemy [NC-22004]
      R22 Novochemy [NC-22004]
      Warning Alfa Aesar B20360
      Warning Biosynth W-106984
      Warning Novochemy [NC-22004]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20360
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20360
  • Gas Chromatography
    • Retention Index (Kovats):

      2274 (estimated with error: 89) NIST Spectra mainlib_239328, replib_246527, replib_70852, replib_157460
      2145 (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: 2958363; 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
      2191 (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: 2958363; 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
      2195 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 2958363; 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):

      2195 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 2958363; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 453.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.1±27.3 °C
Index of Refraction: 1.643
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 580.58
ACD/KOC (pH 5.5): 3311.10
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 580.58
ACD/KOC (pH 7.4): 3311.10
Polar Surface Area: 43 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 193.7±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  3.838
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -7.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0291
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0404  (months      )
   Biowin4 (Primary Survey Model) :   3.0025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3062
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 12.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9014 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  797.1
      Log Koc:  2.902 

 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 = 1.796 (BCF = 62.47)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+006  hours   (1.056E+005 days)
    Half-Life from Model Lake : 2.764E+007  hours   (1.152E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00177         8.58         1000       
   Water     8.05            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.33            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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