ChemSpider 2D Image | alpha-Hydroxytriazolam | C17H12Cl2N4O

α-Hydroxytriazolam

  • Molecular FormulaC17H12Cl2N4O
  • Average mass359.209 Da
  • Monoisotopic mass358.038818 Da
  • ChemSpider ID1887

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

[8-Chlor-6-(2-chlorphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol [German] [ACD/IUPAC Name]
[8-Chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol [ACD/IUPAC Name]
[8-Chloro-6-(2-chlorophényl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazépin-1-yl]méthanol [French] [ACD/IUPAC Name]
200-659-6 [EINECS]
37115-45-0 [RN]
4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)- [ACD/Index Name]
MFCD00467159 [MDL number]
α-Hydroxytriazolam
[12-chloro-9-(2-chlorophenyl)-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H2529_SIGMA [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 581.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 305.6±32.9 °C
    Index of Refraction: 1.739
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 32.06
    ACD/KOC (pH 5.5): 416.43
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 32.06
    ACD/KOC (pH 7.4): 416.50
    Polar Surface Area: 63 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 233.0±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) =  2.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  503.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
        Subcooled liquid VP: 1.41E-010 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):  3.157
           log Kow used: 2.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.1919 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.65E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.036E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.49  (KowWin est)
      Log Kaw used:  -13.965  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.455
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3704
       Biowin2 (Non-Linear Model)     :   0.0067
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1521  (months      )
       Biowin4 (Primary Survey Model) :   3.1282  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2369
       Biowin6 (MITI Non-Linear Model):   0.0012
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5184
     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):  1.88E-008 Pa (1.41E-010 mm Hg)
      Log Koa (Koawin est  ): 16.455
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  160 
           Octanol/air (Koa) model:  7E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.2473 E-12 cm3/molecule-sec
          Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.563 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    :  2.078E+005
          Log Koc:  5.318 
    
     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 = 0.568 (BCF = 3.696)
           log Kow used: 2.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.187E+012  hours   (1.745E+011 days)
        Half-Life from Model Lake : 4.568E+013  hours   (1.903E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.07  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.97  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       1.36e-005       31.1         1000       
       Water     14.8            1.44e+003    1000       
       Soil      85.1            2.88e+003    1000       
       Sediment  0.124           1.3e+004     0          
         Persistence Time: 2.36e+003 hr
    
    
    
    
                        

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