ChemSpider 2D Image | MFCD00798467 | C15H12ClN3O

MFCD00798467

  • Molecular FormulaC15H12ClN3O
  • Average mass285.728 Da
  • Monoisotopic mass285.066895 Da
  • ChemSpider ID163665

More details:






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

200-835-2 [EINECS]
2H-1,4-Benzodiazepin-2-one, 7-amino-5-(2-chlorophenyl)-1,3-dihydro- [ACD/Index Name]
3H-1,4-Benzodiazepin-2-ol, 7-amino-5-(2-chlorophenyl)- [ACD/Index Name]
4959-17-5 [RN]
7-Amino-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Amino-5-(2-chlorophényl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Amino-5-(2-chlorophényl)-3H-1,4-benzodiazépin-2-ol [French] [ACD/IUPAC Name]
7-Amino-5-(2-chlorphenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Amino-5-(2-chlorphenyl)-3H-1,4-benzodiazepin-2-ol [German] [ACD/IUPAC Name]
7-Aminoclonazepam
More...

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

17D6640Q7Y [DBID]
DF2100000 [DBID]
UNII:17D6640Q7Y [DBID]
UNII-17D6640Q7Y [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2624 (estimated with error: 89) NIST Spectra mainlib_352162, replib_298617
      2905 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 280 C; CAS no: 4959175; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Schuetz, H.; Westenberger, V., Gas chromatographic data of 31 benzodiazepines and metabolites, J. Chromatogr., 169, 1979, 409-411., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 280 C; CAS no: 4959175; 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):

      2900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 4959175; 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
      2862.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 4959175; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
    • Retention Index (Linear):

      2940.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 4959175; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 17.82
ACD/KOC (pH 5.5): 269.75
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.72
ACD/KOC (pH 7.4): 283.28
Polar Surface Area: 67 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 201.4±7.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  953.1
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4055
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1720  (months      )
   Biowin4 (Primary Survey Model) :   3.3672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0856
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1999
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4083 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+004
      Log Koc:  4.165 

 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 = 0.375 (BCF = 2.373)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+010  hours   (6.566E+008 days)
    Half-Life from Model Lake : 1.719E+011  hours   (7.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.44e-005       2.03         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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