ChemSpider 2D Image | PWZ-029 | C14H14ClN3O2

PWZ-029

  • Molecular FormulaC14H14ClN3O2
  • Average mass291.733 Da
  • Monoisotopic mass291.077454 Da
  • ChemSpider ID8147139

More details:

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

6H-Imidazo[1,5-a][1,4]benzodiazepin-6-one, 8-chloro-4,5-dihydro-3-(methoxymethyl)-5-methyl- [ACD/Index Name]
8-Chlor-3-(methoxymethyl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
8-Chloro-3-(methoxymethyl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
8-Chloro-3-(méthoxyméthyl)-5-méthyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
PWZ-029 [Wiki]
164025-33-6 [RN]
8-chloro-3-(methoxymethyl)-5-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-6-one
8-Chloro-3-methoxymethyl-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one
9D3DS54Ycd

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.66
ACD/KOC (pH 5.5): 119.84
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 121.60
Polar Surface Area: 47 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 210.1±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.67E-008 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):  171.6
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1479.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -14.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2890
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0992
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9469
 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):  1.16E-005 Pa (8.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2502 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.1
      Log Koc:  2.057 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+013  hours   (4.391E+011 days)
    Half-Life from Model Lake :  1.15E+014  hours   (4.79E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.83e-008       3.2          1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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