ChemSpider 2D Image | 5-(2-Chlorophenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine | C17H12ClN5O2

5-(2-Chlorophenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine

  • Molecular FormulaC17H12ClN5O2
  • Average mass353.763 Da
  • Monoisotopic mass353.067963 Da
  • ChemSpider ID8060589

More details:

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

5-(2-Chlorophenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine [ACD/IUPAC Name]
5-(2-Chlorophényl)-3-méthyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazépine [French] [ACD/IUPAC Name]
5-(2-Chlorphenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepin [German] [ACD/IUPAC Name]
Pyrazolo[3,4-b][1,4]benzodiazepine, 5-(2-chlorophenyl)-1,2-dihydro-3-methyl-7-nitro- [ACD/Index Name]
NOCAS_48505
PharmaGSID_48505

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

Density: 1.6±0.1 g/cm3
Boiling Point: 517.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.8±32.9 °C
Index of Refraction: 1.765
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 10.92
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 18.63
ACD/KOC (pH 7.4): 185.51
Polar Surface Area: 95 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 224.8±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  28.74
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0917
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0412  (months      )
   Biowin4 (Primary Survey Model) :   3.0636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8368
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5278
 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):  2.69E-008 Pa (2.02E-010 mm Hg)
  Log Koa (Koawin est  ): 14.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  54.5 
   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 = 167.7933 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6.904E+005
      Log Koc:  5.839 

 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 = 1.032 (BCF = 10.76)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.618E+010  hours   (2.341E+009 days)
    Half-Life from Model Lake : 6.129E+011  hours   (2.554E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000915        1.37         1000       
   Water     18.4            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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