ChemSpider 2D Image | chlorantraniliprole | C18H14BrCl2N5O2

chlorantraniliprole

  • Molecular FormulaC18H14BrCl2N5O2
  • Average mass483.146 Da
  • Monoisotopic mass480.970795 Da
  • ChemSpider ID9446648

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11247880 [Beilstein]
1H-Pyrazole-5-carboxamide, 3-bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)- [ACD/Index Name]
3-Brom-N-[4-chlor-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chlor-2-pyridinyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
3-Brom-N-[4-chlor-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chlorpyridin-2-yl)-1H-pyrazol-5-carboxamid
3-Bromo-4'-chloro-1-(3-chloro-2-pyridyl)-2'-methyl-6'-(methylcarbamoyl)pyrazole-5-carboxanilide [ACD/IUPAC Name]
3-Bromo-4'-chloro-1-(3-chloropyrid-2-yl)-2'-methyl-6'-(methylcarbamoyl)pyrazole-5-carboxanilide [ACD/IUPAC Name]
3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
3-Bromo-N-[4-chloro-2-méthyl-6-(méthylcarbamoyl)phényl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
500008-45-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

622AK9DH9G [DBID]
UNII:622AK9DH9G [DBID]
UNII-622AK9DH9G [DBID]
  • Miscellaneous
    • Chemical Class:

      A carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1<element>H</element>-pyrazole-5-carboxylic acid with the primary amino group of 2 -amino-5-chloro-<element>N</element>,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, includ ing corn, cotton, grapes, rice and potatoes. ChEBI CHEBI:67113

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

Density: 1.7±0.1 g/cm3
Boiling Point: 526.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±30.1 °C
Index of Refraction: 1.699
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1017.61
ACD/KOC (pH 5.5): 4947.93
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1016.24
ACD/KOC (pH 7.4): 4941.28
Polar Surface Area: 89 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 290.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-012 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):  0.3684
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -19.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3627
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1848  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2352
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4871
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 23.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  4.19E+010 
   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 =  16.6992 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.686 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    :  2724
      Log Koc:  3.435 

 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 = 2.362 (BCF = 230.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.394E+017  hours   (3.914E+016 days)
    Half-Life from Model Lake : 1.025E+019  hours   (4.27E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       4.3e-009        15.4         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr




                    

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