ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)-3-(3-pyridinyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one | C16H14Cl2N4O

2-(3,4-Dichlorophenyl)-3-(3-pyridinyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID3161274

More details:

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

1H,5H-Pyrazolo[1,2-a][1,2,4]triazol-1-one, 2-(3,4-dichlorophenyl)tetrahydro-3-(3-pyridinyl)- [ACD/Index Name]
2-(3,4-Dichlorophenyl)-3-(3-pyridinyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)-3-(3-pyridinyl)tétrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one [French] [ACD/IUPAC Name]
2-(3,4-Dichlorphenyl)-3-(3-pyridinyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-on [German] [ACD/IUPAC Name]
2-(3,4-dichlorophenyl)-3-(3-pyridyl)-3H-pyrazolidino[1,2-a]1,2,4-triazolidin-1-one
2-(3,4-dichlorophenyl)-3-(pyridin-3-yl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one
2-(3,4-dichlorophenyl)-3-pyridin-3-yltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one
2-(3,4-Dichloro-phenyl)-3-pyridin-3-yl-tetrahydro-pyrazolo[1,2-a][1,2,4]triazol-1-one

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

A3815/0161958 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 504.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±32.9 °C
Index of Refraction: 1.723
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 41.79
ACD/KOC (pH 5.5): 478.30
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.94
ACD/KOC (pH 7.4): 571.52
Polar Surface Area: 40 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 226.4±5.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-007 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):  1765
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.242E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -10.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0619
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8001  (months      )
   Biowin4 (Primary Survey Model) :   2.9945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2410
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3224
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5269 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.311E+004
      Log Koc:  4.364 

 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 = 0.968 (BCF = 9.289)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+009  hours   (7.014E+007 days)
    Half-Life from Model Lake : 1.836E+010  hours   (7.651E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.66e-005       4.11         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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