ChemSpider 2D Image | azafenidin | C15H13Cl2N3O2

azafenidin

  • Molecular FormulaC15H13Cl2N3O2
  • Average mass338.189 Da
  • Monoisotopic mass337.038483 Da
  • ChemSpider ID391330

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1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[2,4-dichloro-5-(2-propyn-1-yloxy)phenyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
2-(2,4-Dichloro-5-prop-2-ynyloxyphenyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
2-[2,4-Dichlor-5-(2-propin-1-yloxy)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
2-[2,4-Dichlor-5-(prop-2-in-1-yloxy)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-on
2-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one [ACD/IUPAC Name]
2-[2,4-Dichloro-5-(2-propyn-1-yloxy)phényl]-5,6,7,8-tétrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
2-[2,4-Dichloro-5-(2-propynyloxy)phenyl]-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
2-[2,4-Dichloro-5-(prop-2-yn-1-yloxy)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
68049-83-2 [RN]
azafenidin [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10895 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-<ital>a</ital>]pyridin-3(2<element>H</element>)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl gr oup. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. ChEBI CHEBI:2943

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 468.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.4±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.70
ACD/KOC (pH 5.5): 977.98
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.79
ACD/KOC (pH 7.4): 978.83
Polar Surface Area: 45 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 236.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    MP  (exp database):  168 deg C
    VP  (exp database):  7.50E-12 mm Hg at 20 deg C
    Subcooled liquid VP: 1.95E-010 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5747
       log Kow used: 4.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  16 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21305 mg/L
    Wat Sol (Exper. database match) =  16.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -8.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3536
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9805  (months      )
   Biowin4 (Primary Survey Model) :   3.1062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4354
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 13.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  6.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3202 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  4743
      Log Koc:  3.676 

 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 = 3.000 (BCF = 1000)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+007  hours   (7.63E+005 days)
    Half-Life from Model Lake : 1.998E+008  hours   (8.323E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000519        7.47         1000       
   Water     6.85            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.3e+003 hr




                    

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