ChemSpider 2D Image | Nitrazepam | C15H11N3O3

Nitrazepam

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID4350

More details:

Featured data source
The Merck Index Online

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

146-22-5 [RN]
200-835-2 [EINECS]
205-665-2 [EINECS]
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-phenyl- [ACD/Index Name]
3H-1,4-Benzodiazepin-2-ol, 7-nitro-5-phenyl- [ACD/Index Name]
7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Nitro-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Nitro-5-phenyl-3H-1,4-benzodiazepin-2-ol [German] [ACD/IUPAC Name]
7-Nitro-5-phenyl-3H-1,4-benzodiazepin-2-ol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2121 [DBID]
9CLV70W7HS [DBID]
AIDS001616 [DBID]
AIDS-001616 [DBID]
BRN 0757185 [DBID]
CCRIS 1931 [DBID]
ChemDiv1_022312 [DBID]
D00531 [DBID]
DEA No. 2834 [DBID]
N3889_SIGMA [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 506.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 260.4±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 76.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.51
    ACD/KOC (pH 5.5): 239.13
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 2.12
    ACD/KOC (pH 7.4): 32.71
    Polar Surface Area: 91 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 200.6±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) =  2.45
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    MP  (exp database):  225 deg C
    Subcooled liquid VP: 4.28E-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):  76.91
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -10.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6468
   Biowin2 (Non-Linear Model)     :   0.7304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6111
 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):  5.71E-006 Pa (4.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8579 E-12 cm3/molecule-sec
      Half-Life =     1.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6300
      Log Koc:  3.799 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (expkow database)

 Volatilization from Water:
    Henry LC:  9.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+009  hours   (4.32E+007 days)
    Half-Life from Model Lake : 1.131E+010  hours   (4.713E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000378        37.4         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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