ChemSpider 2D Image | MFCD00800998 | C15H13N3O

MFCD00800998

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID70996

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-1,3-dihydro-5-phenyl- [ACD/Index Name]
3H-1,4-Benzodiazepin-2-ol, 7-amino-5-phenyl- [ACD/Index Name]
4928-02-3 [RN]
7-Amino-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Amino-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Amino-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Amino-5-phenyl-3H-1,4-benzodiazepin-2-ol [German] [ACD/IUPAC Name]
7-Amino-5-phényl-3H-1,4-benzodiazépin-2-ol [French] [ACD/IUPAC Name]
7-Aminonitrazepam
More...

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

1A49O337AZ [DBID]
BRN 0535813 [DBID]
UNII:1A49O337AZ [DBID]
UNII-1A49O337AZ [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2445 (estimated with error: 83) NIST Spectra mainlib_298616
      2785 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 250 C; CAS no: 4928023; 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: 250 C; CAS no: 4928023; 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):

      2769.7 (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: 4928023; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±28.7 °C
Index of Refraction: 1.684
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.34
ACD/KOC (pH 5.5): 126.44
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.07
ACD/KOC (pH 7.4): 141.00
Polar Surface Area: 67 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 192.0±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) =  1.31
    Log Kow (Exper. database match) =  1.00
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  3257
       log Kow used: 1.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5405 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 :   8.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (exp database)
  Log Kaw used:  -11.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7324
   Biowin2 (Non-Linear Model)     :   0.8833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0190
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6749
 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):  1.22E-005 Pa (9.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0586 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8847
      Log Koc:  3.947 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+010  hours   (4.56E+008 days)
    Half-Life from Model Lake : 1.194E+011  hours   (4.975E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.53e-005       1.99         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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