ChemSpider 2D Image | Meclonazepam | C16H12ClN3O3

Meclonazepam

  • Molecular FormulaC16H12ClN3O3
  • Average mass329.738 Da
  • Monoisotopic mass329.056732 Da
  • ChemSpider ID2298544
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-5-(2-Chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
(3S)-5-(2-Chlorophényl)-3-méthyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
(3S)-5-(2-Chlorphenyl)-3-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
(S)-3-methylclonazepam
2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-3-methyl-7-nitro-, (3S)- [ACD/Index Name]
4912
58662-84-3 [RN]
meclonazepam [Spanish] [INN]
Meclonazepam [INN] [Wiki]
méclonazépam [French] [INN]
More...

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

Ro 113128 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 522.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.6±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.86
ACD/KOC (pH 5.5): 828.85
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.86
ACD/KOC (pH 7.4): 828.86
Polar Surface Area: 87 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 225.1±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) =  2.95
    Log Kow (Exper. database match) =  2.72
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 8.9E-009 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):  15.88
       log Kow used: 2.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (exp database)
  Log Kaw used:  -10.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3133
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.3037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2533
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0563
 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):  1.19E-006 Pa (8.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  3.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4926 E-12 cm3/molecule-sec
      Half-Life =     1.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.722E+004
      Log Koc:  4.236 

 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 = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (expkow database)

 Volatilization from Water:
    Henry LC:  9.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+009  hours   (4.758E+007 days)
    Half-Life from Model Lake : 1.246E+010  hours   (5.191E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.000734        46.7         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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