ChemSpider 2D Image | Cyantraniliprole | C19H14BrClN6O2

Cyantraniliprole

  • Molecular FormulaC19H14BrClN6O2
  • Average mass473.711 Da
  • Monoisotopic mass472.005005 Da
  • ChemSpider ID9753377

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Featured data source



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

1H-Pyrazole-5-carboxamide, 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]- [ACD/Index Name]
3-Brom-1-(3-chlor-2-pyridinyl)-N-[4-cyan-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
3-Bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
3-Bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-méthyl-6-(méthylcarbamoyl)phényl]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
3-Bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-1H-pyrazole-5-carboxamide
736994-63-1 [RN]
Cyantraniliprole [BSI] [ISO] [Wiki]
Cyazpyr
Exirel
T6NJ CG B- AT5NNJ CE EVMR B1 DCN FVM1 [WLN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.2±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.07
ACD/KOC (pH 5.5): 1593.94
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.51
ACD/KOC (pH 7.4): 1589.62
Polar Surface Area: 113 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 293.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-016  (Modified Grain method)
    Subcooled liquid VP: 1.83E-013 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):  0.6741
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -21.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.8255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1416
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0848
 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):  2.44E-011 Pa (1.83E-013 mm Hg)
  Log Koa (Koawin est  ): 24.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+005 
       Octanol/air (Koa) model:  9.04E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0565 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  997.8
      Log Koc:  2.999 

 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 = 1.941 (BCF = 87.3)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.119E+019  hours   (2.966E+018 days)
    Half-Life from Model Lake : 7.766E+020  hours   (3.236E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       3.71e-010       16           1000       
   Water     4.98            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.446           3.89e+004    0          
     Persistence Time: 7.47e+003 hr




                    

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