ChemSpider 2D Image | Cinolazepam | C18H13ClFN3O2

Cinolazepam

  • Molecular FormulaC18H13ClFN3O2
  • Average mass357.766 Da
  • Monoisotopic mass357.068024 Da
  • ChemSpider ID2298251

More details:






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

1H-1,4-Benzodiazepine-1-propanenitrile, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo- [ACD/Index Name]
3-[7-Chlor-5-(2-fluorphenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propannitril [German] [ACD/IUPAC Name]
3-[7-Chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile [ACD/IUPAC Name]
3-[7-Chloro-5-(2-fluorophényl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazépin-1-yl]propanenitrile [French] [ACD/IUPAC Name]
75696-02-5 [RN]
7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile
7-Chloro-5-(o-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile
Cinolazepam [INN] [Wiki]
Cinolazepam, (R)-
Cinolazepam, (S)-
More...

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

UNII:68P0556B0U [DBID]
68P0556B0U [DBID]
6C18XMP3DF [DBID]
BRN 5359831 [DBID]
OX-373 [DBID]
  • Miscellaneous
    • Safety:

      N05CD13 Wikidata Q667184
    • Chemical Class:

      A 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7 -position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. ChEBI CHEBI:59514

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 343.0±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.76
ACD/KOC (pH 5.5): 261.85
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 261.84
Polar Surface Area: 77 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 255.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  232.5
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2607
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8184  (months      )
   Biowin4 (Primary Survey Model) :   3.4494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1995
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5779
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 10.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1895 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1156
      Log Koc:  3.063 

 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 = 0.304 (BCF = 2.014)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+008  hours   (6.33E+006 days)
    Half-Life from Model Lake : 1.657E+009  hours   (6.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.396           19.5         1000       
   Water     41.6            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0973          1.3e+004     0          
     Persistence Time: 1.07e+003 hr




                    

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