ChemSpider 2D Image | Menitrazepam | C16H17N3O3

Menitrazepam

  • Molecular FormulaC16H17N3O3
  • Average mass299.324 Da
  • Monoisotopic mass299.126984 Da
  • ChemSpider ID164902

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

1243654WZK
2673
28781-64-8 [RN]
2H-1,4-Benzodiazepin-2-one, 5-(1-cyclohexen-1-yl)-1,3-dihydro-1-methyl-7-nitro- [ACD/Index Name]
5-(1-Cyclohexen-1-yl)-1,3-dihydro-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-one
5-(1-Cyclohexen-1-yl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
5-(1-Cyclohexen-1-yl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
5-(1-Cyclohexén-1-yl)-1-méthyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
menitrazepam [Spanish] [INN]
Menitrazepam [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CB 4857 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 82.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.96
ACD/KOC (pH 5.5): 553.85
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.50
ACD/KOC (pH 7.4): 560.11
Polar Surface Area: 78 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 221.9±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  8.633
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.2575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1094
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9853
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1435 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7988
      Log Koc:  3.902 

 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 = 1.795 (BCF = 62.33)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+006  hours   (7.011E+004 days)
    Half-Life from Model Lake : 1.836E+007  hours   (7.648E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0209          1.56         1000       
   Water     14.1            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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