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ChemSpider 2D Image | pyraclonil | C15H15ClN6

pyraclonil

  • Molecular FormulaC15H15ClN6
  • Average mass314.773 Da
  • Monoisotopic mass314.104675 Da
  • ChemSpider ID9738756

More details:

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

1-(3-Chlor-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(2-propin-1-yl)amino]-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(3-Chlor-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-in-1-yl)amino]-1H-pyrazol-4-carbonitril
1-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propynylamino)-1H-pyrazole-4-carbonitrile
1-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(2-propyn-1-yl)amino]-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
1-(3-Chloro-4,5,6,7-tétrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[méthyl(2-propyn-1-yl)amino]-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-yn-1-yl)amino]-1H-pyrazole-4-carbonitrile
1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile
1-{3-chloro-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-5-[methyl(prop-2-yn-1-yl)amino]-1H-pyrazole-4-carbonitrile
158353-15-2 [RN]
1H-Pyrazole-4-carbonitrile, 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6G02KS1S2V [DBID]
UNII:6G02KS1S2V [DBID]
UNII-6G02KS1S2V [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.49
ACD/KOC (pH 5.5): 663.76
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.49
ACD/KOC (pH 7.4): 663.76
Polar Surface Area: 63 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 234.7±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  15.49
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  340.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -12.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.3826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8849  (months      )
   Biowin4 (Primary Survey Model) :   2.8065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2719
 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):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 15.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  1.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7952 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 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): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  415.1
      Log Koc:  2.618 

 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 = 1.597 (BCF = 39.51)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+011  hours   (1.035E+010 days)
    Half-Life from Model Lake : 2.711E+012  hours   (1.13E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       7.01e-008       3.9          1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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