ChemSpider 2D Image | Norclobazam | C15H11ClN2O2

Norclobazam

  • Molecular FormulaC15H11ClN2O2
  • Average mass286.713 Da
  • Monoisotopic mass286.050903 Da
  • ChemSpider ID80921

More details:






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

1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 8-chloro-1-phenyl- [ACD/Index Name]
200-835-2 [EINECS]
22316-55-8 [RN]
244-909-2 [EINECS]
2H-1,5-Benzodiazepin-2-one, 8-chloro-1,3-dihydro-4-hydroxy-1-phenyl- [ACD/Index Name]
8-Chlor-1-phenyl-1H-1,5-benzodiazepin-2,4(3H,5H)-dion [German] [ACD/IUPAC Name]
8-Chlor-4-hydroxy-1-phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
8-Chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione [ACD/IUPAC Name]
8-Chloro-1-phényl-1H-1,5-benzodiazépine-2,4(3H,5H)-dione [French] [ACD/IUPAC Name]
8-Chloro-4-hydroxy-1-phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MZ4L647O2H [DBID]
UNII:MZ4L647O2H [DBID]
UNII-MZ4L647O2H [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 601.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.7±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.14
ACD/KOC (pH 5.5): 461.98
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 26.05
ACD/KOC (pH 7.4): 323.99
Polar Surface Area: 49 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 210.2±3.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  487.7
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9886.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -8.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0480
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9139
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 10.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.00692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8807 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  773.6
      Log Koc:  2.889 

 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 = 0.633 (BCF = 4.292)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+007  hours   (8.864E+005 days)
    Half-Life from Model Lake : 2.321E+008  hours   (9.67E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0218          3.27         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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