ChemSpider 2D Image | MFCD00171226 | C17H13ClN4O

MFCD00171226

  • Molecular FormulaC17H13ClN4O
  • Average mass324.764 Da
  • Monoisotopic mass324.077789 Da
  • ChemSpider ID142474

More details:

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

(8-Chlor-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol [German] [ACD/IUPAC Name]
(8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol [ACD/IUPAC Name]
(8-Chloro-6-phényl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazépin-1-yl)méthanol [French] [ACD/IUPAC Name]
?-hydroxyalprazolam
200-659-6 [EINECS]
37115-43-8 [RN]
4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-phenyl-
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanol, 8-chloro-6-phenyl- [ACD/Index Name]
MFCD00171226
α-hydroxyalprazolam
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V7J2Z5Y50U [DBID]
H9149_SIGMA [DBID]
UNII:V7J2Z5Y50U [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: 556.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 290.1±32.9 °C
    Index of Refraction: 1.730
    Molar Refractivity: 89.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.98
    ACD/KOC (pH 5.5): 252.97
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.98
    ACD/KOC (pH 7.4): 253.02
    Polar Surface Area: 63 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 223.7±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-012  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  6.014
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7486 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 :   3.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.555E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -13.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6973
   Biowin2 (Non-Linear Model)     :   0.3314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1324
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0066
 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):  7E-008 Pa (5.25E-010 mm Hg)
  Log Koa (Koawin est  ): 16.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  4.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8976 E-12 cm3/molecule-sec
      Half-Life =     0.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.778 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    :  1.257E+005
      Log Koc:  5.099 

 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 = 0.502 (BCF = 3.177)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+012  hours   (1.231E+011 days)
    Half-Life from Model Lake : 3.224E+013  hours   (1.343E+012 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       6.92e-006       23.6         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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