ChemSpider 2D Image | Zolazepam | C15H15FN4O

Zolazepam

  • Molecular FormulaC15H15FN4O
  • Average mass286.304 Da
  • Monoisotopic mass286.122986 Da
  • ChemSpider ID32907

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

31352-82-6 [RN]
4-(2-Fluorophenyl)-1,3,8-trimethyl-6,8-dihydropyrazolo[3,4-e][1,4]diazepin-7(1H)-one [ACD/IUPAC Name]
4-(2-Fluorophényl)-1,3,8-triméthyl-6,8-dihydropyrazolo[3,4-e][1,4]diazépin-7(1H)-one [French] [ACD/IUPAC Name]
4-(2-fluorophenyl)-6,8-dihydro-1,3,8-trimethylpyrazolo[3,4-e][1,4]diazepin-7(1h)-one
4-(2-Fluorphenyl)-1,3,8-trimethyl-6,8-dihydropyrazolo[3,4-e][1,4]diazepin-7(1H)-on [German] [ACD/IUPAC Name]
Flupyrazapon
Pyrazolo(3,4-e)(1,4)diazepin-7(1H)-one, 4-(2-fluorophenyl)-6,8-dihydro-1,3,8-trimethyl-
Pyrazolo[3,4-e][1,4]diazepin-7(1H)-one, 4-(2-fluorophenyl)-6,8-dihydro-1,3,8-trimethyl- [ACD/Index Name]
Zolazepam [Wiki]
Zolazepamum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CI 716 [DBID]
DEA No. 7295 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 506.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.2±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 114.76
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.79
Polar Surface Area: 50 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 217.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-006 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):  663.3
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0661
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   3.5850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0993
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7644
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4602 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1840
      Log Koc:  3.265 

 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 = 0.514 (BCF = 3.268)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+007  hours   (4.458E+005 days)
    Half-Life from Model Lake : 1.167E+008  hours   (4.863E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00147         6.35         1000       
   Water     32.9            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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