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ChemSpider 2D Image | Clonazepam | C15H10ClN3O3

Clonazepam

  • Molecular FormulaC15H10ClN3O3
  • Average mass315.711 Da
  • Monoisotopic mass315.041077 Da
  • ChemSpider ID2700

More details:



Featured data source



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

1622-61-3 [RN]
200-659-6 [EINECS]
216-596-2 [EINECS]
2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-7-nitro- [ACD/Index Name]
3H-1,4-Benzodiazepin-2-ol, 5-(2-chlorophenyl)-7-nitro- [ACD/Index Name]
5-(2-Chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
5-(2-Chlorophényl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
5-(2-Chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2(1H)-one
5-(2-Chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-ol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2765 [DBID]
5PE9FDE8GB [DBID]
DF2100000 [DBID]
759557 [DBID]
AIDS080742 [DBID]
AIDS-080742 [DBID]
BAS 00308658 [DBID]
BRN 0759557 [DBID]
C1277_SIGMA [DBID]
D00280 [DBID]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 524.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±30.1 °C
    Index of Refraction: 1.701
    Molar Refractivity: 81.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.28
    ACD/KOC (pH 5.5): 566.51
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.28
    ACD/KOC (pH 7.4): 566.49
    Polar Surface Area: 87 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 61.8±7.0 dyne/cm
    Molar Volume: 209.9±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) =  2.53
        Log Kow (Exper. database match) =  2.41
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.32E-011  (Modified Grain method)
        MP  (exp database):  237.5 deg C
        Subcooled liquid VP: 1.44E-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):  35.38
           log Kow used: 2.41 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  100 mg/L (25 deg C)
            Exper. Ref:  MERCK INDEX (1996)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.46578 mg/L
        Wat Sol (Exper. database match) =  100.00
           Exper. Ref:  MERCK INDEX (1996)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.02E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.595E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.41  (exp database)
      Log Kaw used:  -10.542  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.952
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3199
       Biowin2 (Non-Linear Model)     :   0.0353
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0711  (months      )
       Biowin4 (Primary Survey Model) :   3.3239  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2047
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1362
     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):  1.92E-006 Pa (1.44E-008 mm Hg)
      Log Koa (Koawin est  ): 12.952
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.56 
           Octanol/air (Koa) model:  2.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.2077 E-12 cm3/molecule-sec
          Half-Life =     2.542 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    30.504 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.042E+004
          Log Koc:  4.018 
    
     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 = 1.156 (BCF = 14.31)
           log Kow used: 2.41 (expkow database)
    
     Volatilization from Water:
        Henry LC:  7.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.482E+009  hours   (6.175E+007 days)
        Half-Life from Model Lake : 1.617E+010  hours   (6.736E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.86  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.76  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       0.000641        61           1000       
       Water     15.8            1.44e+003    1000       
       Soil      84.1            2.88e+003    1000       
       Sediment  0.115           1.3e+004     0          
         Persistence Time: 2.29e+003 hr
    
    
    
    
                        

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