ChemSpider 2D Image | ?-hydroxyetizolam | C17H15ClN4OS

?-hydroxyetizolam

  • Molecular FormulaC17H15ClN4OS
  • Average mass358.845 Da
  • Monoisotopic mass358.065521 Da
  • ChemSpider ID14539798

More details:

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

?-hydroxyetizolam
1-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]ethanol [ACD/IUPAC Name]
1-[4-(2-Chlorophényl)-9-méthyl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-2-yl]éthanol [French] [ACD/IUPAC Name]
1-[4-(2-Chlorphenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]ethanol [German] [ACD/IUPAC Name]
64546-10-7 [RN]
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-methanol, 4-(2-chlorophenyl)-α,9-dimethyl- [ACD/Index Name]
α-HYDROXYETIZOLAM
α-HYDROXY ETIZOLAM
α-Hydroxyetizolam
α-Hydroxyetizolammissing

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

AYC2I7NE1D [DBID]
UNII:AYC2I7NE1D [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: 595.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 313.8±32.9 °C
Index of Refraction: 1.754
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.44
ACD/KOC (pH 5.5): 342.77
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.47
ACD/KOC (pH 7.4): 343.25
Polar Surface Area: 92 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 236.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  2.407
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -13.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6077
   Biowin2 (Non-Linear Model)     :   0.0826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1706
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3362
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  9.02E+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 =  45.4983 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.821 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    :  1.778E+005
      Log Koc:  5.250 

 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 = 0.676 (BCF = 4.743)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+012  hours   (1.627E+011 days)
    Half-Life from Model Lake :  4.26E+013  hours   (1.775E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       1.95e-005       5.64         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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