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Search term: FOWABKOXWTZAKY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | zapizolam | C15H9Cl2N5

zapizolam

  • Molecular FormulaC15H9Cl2N5
  • Average mass330.172 Da
  • Monoisotopic mass329.023499 Da
  • ChemSpider ID62065

More details:

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

264-670-8 [EINECS]
4H-Pyrido[2,3-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 8-chloro-6-(2-chlorophenyl)- [ACD/Index Name]
64098-32-4 [RN]
8-Chloro-6-(2-chlorophenyl)-4H-pyrido[2,3-f][1,2,4]triazolo[4,3-a][1,4]diazepine [ACD/IUPAC Name]
8-Chloro-6-(2-chlorophényl)-4H-pyrido[2,3-f][1,2,4]triazolo[4,3-a][1,4]diazépine [French] [ACD/IUPAC Name]
zapizolam [INN]
zapizolam [French] [INN]
zapizolam [Spanish] [INN]
zapizolamum [Latin] [INN]
запизолам [Russian] [INN]
More...

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

4821 [DBID]
MFF90009B9 [DBID]
BRN 1154881 [DBID]
D 13129 [DBID]
D-13129 [DBID]
UNII:MFF90009B9 [DBID]
UNII-MFF90009B9 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 546.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±32.9 °C
Index of Refraction: 1.774
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.70
ACD/KOC (pH 5.5): 304.45
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.70
ACD/KOC (pH 7.4): 304.47
Polar Surface Area: 56 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 208.3±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-007 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):  8.045
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -10.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0709
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8422  (months      )
   Biowin4 (Primary Survey Model) :   3.0220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2895
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0027
 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):  5.11E-005 Pa (3.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0587 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2376 E-12 cm3/molecule-sec
      Half-Life =     3.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.29E+005
      Log Koc:  5.632 

 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 = 1.009 (BCF = 10.21)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+009  hours   (8.179E+007 days)
    Half-Life from Model Lake : 2.141E+010  hours   (8.922E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       1.39e-005       79.3         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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