ChemSpider 2D Image | Clonazepam Related Compound B | C13H9ClN2O3

Clonazepam Related Compound B

  • Molecular FormulaC13H9ClN2O3
  • Average mass276.675 Da
  • Monoisotopic mass276.030182 Da
  • ChemSpider ID67396

More details:

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

(2-Amino-5-nitrophenyl)(2-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-nitrophényl)(2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-5-nitrophenyl)(2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
2011-66-7 [RN]
217-929-4 [EINECS]
2-Amino-2'-chloro-5-nitro benzophenone
2-Amino-2'-chloro-5-nitrobenzophenone
Clonazepam Related Compound B
Methanone, (2-amino-5-nitrophenyl)(2-chlorophenyl)- [ACD/Index Name]
MFCD00792453 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2490 (estimated with error: 89) NIST Spectra mainlib_190290, replib_246606, replib_142453
      2470 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 2011667; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Detection of anticonvulsants and their metabolites in urine within a "general unknown" analysis procedure using computerized gas chromatography-mass spectrometry, Arch. Toxicol., 64(7), 1990, 554-561.) NIST Spectra nist ri
      2494 (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: 2011667; 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

    • Retention Index (Normal Alkane):

      2516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 2011667; 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
      2470 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2011667; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Augsburger, M.; Rivier, L.; Mangin, P., Comparison of different immunoassays and GC-MS screening of benzodiazepines in urine, J. Pharm. Biomed. Anal., 18, 1998, 681-687.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.93
ACD/KOC (pH 5.5): 1183.55
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.93
ACD/KOC (pH 7.4): 1183.55
Polar Surface Area: 89 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 193.6±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-006 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):  5.457
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.383E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0986
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0541  (months      )
   Biowin4 (Primary Survey Model) :   3.0442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2748
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1180
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 14.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  35.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5146 E-12 cm3/molecule-sec
      Half-Life =     0.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.6
      Log Koc:  2.754 

 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 = 1.604 (BCF = 40.16)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.845E+008  hours   (2.019E+007 days)
    Half-Life from Model Lake : 5.286E+009  hours   (2.202E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.34e-005       19           1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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