ChemSpider 2D Image | 6-Chloro-2-(3-nitrophenyl)[1,2,4]triazolo[1,5-a]pyridine 3-oxide | C12H7ClN4O3

6-Chloro-2-(3-nitrophenyl)[1,2,4]triazolo[1,5-a]pyridine 3-oxide

  • Molecular FormulaC12H7ClN4O3
  • Average mass290.662 Da
  • Monoisotopic mass290.020660 Da
  • ChemSpider ID499459

More details:

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

[1,2,4]Triazolo[1,5-a]pyridine, 6-chloro-2-(3-nitrophenyl)-, 3-oxide [ACD/Index Name]
3-Oxyde de 6-chloro-2-(3-nitrophényl)[1,2,4]triazolo[1,5-a]pyridine [French] [ACD/IUPAC Name]
6-Chlor-2-(3-nitrophenyl)[1,2,4]triazolo[1,5-a]pyridin-3-oxid [German] [ACD/IUPAC Name]
6-Chloro-2-(3-nitrophenyl)[1,2,4]triazolo[1,5-a]pyridine 3-oxide [ACD/IUPAC Name]
[1,2,4]-Triazolo[1,5-a]pyridine, 6-chloro-2-(3-nitrophenyl)-, 3-oxide

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

CBDivE_007589 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 72.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 63.20
Polar Surface Area: 89 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 72.6±7.0 dyne/cm
Molar Volume: 178.6±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-010  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  28.78
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-011 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)         :   0.1217
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1806  (months      )
   Biowin4 (Primary Survey Model) :   3.1547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2765
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4483
 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):  6.49E-006 Pa (4.87E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8428 E-12 cm3/molecule-sec
      Half-Life =    12.691 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+005
      Log Koc:  5.074 

 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 = 1.369 (BCF = 23.37)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.996E+007  hours   (3.748E+006 days)
    Half-Life from Model Lake : 9.813E+008  hours   (4.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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         305          1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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