ChemSpider 2D Image | 8-Chloro-3-(1H-pyrrol-1-yl)pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide | C13H8ClN5O

8-Chloro-3-(1H-pyrrol-1-yl)pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide

  • Molecular FormulaC13H8ClN5O
  • Average mass285.689 Da
  • Monoisotopic mass285.041748 Da
  • ChemSpider ID8441445

More details:

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

5-Oxyde de 8-chloro-3-(1H-pyrrol-1-yl)pyrazolo[5,1-c][1,2,4]benzotriazine [French] [ACD/IUPAC Name]
8-Chlor-3-(1H-pyrrol-1-yl)pyrazolo[5,1-c][1,2,4]benzotriazin-5-oxid [German] [ACD/IUPAC Name]
8-Chloro-3-(1H-pyrrol-1-yl)pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide [ACD/IUPAC Name]
Pyrazolo[5,1-c][1,2,4]benzotriazine, 8-chloro-3-(1H-pyrrol-1-yl)-, 5-oxide [ACD/Index Name]
8-Chloro-3-pyrrol-1-yl-benzo[e]pyrazolo[5,1-c][1,2,4]triazine 5-oxide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL307834/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 353.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.4±30.7 °C
Index of Refraction: 1.805
Molar Refractivity: 75.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.99
ACD/KOC (pH 5.5): 716.04
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.60
ACD/KOC (pH 7.4): 732.75
Polar Surface Area: 61 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 72.0±7.0 dyne/cm
Molar Volume: 176.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-010  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  40.38
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0689
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  4.96E-006 Pa (3.72E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.605 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9266 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.853E+004
      Log Koc:  4.836 

 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 = 0.607 (BCF = 4.05)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.754E+008  hours   (7.308E+006 days)
    Half-Life from Model Lake : 1.913E+009  hours   (7.973E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0019          2.25         1000       
   Water     29              900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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