ChemSpider 2D Image | Imidacloprid | C9H10ClN5O2

Imidacloprid

  • Molecular FormulaC9H10ClN5O2
  • Average mass255.661 Da
  • Monoisotopic mass255.052307 Da
  • ChemSpider ID77934

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

1-(2-Chloro-pyridinylmethyl-5-yl)-2-nitroamino-imidazoline
1-[(6-Chlor-3-pyridinyl)methyl]-N-nitro-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
1-[(6-Chloro-3-pyridinyl)methyl]-N-nitro-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
1-[(6-Chloro-3-pyridinyl)méthyl]-N-nitro-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
1-[(6-Chloropyridin-3-yl)methyl]-N-nitro-4,5-dihydro-1H-imidazol-2-amine
1-[(6-Chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
1-[(6-Chlorpyridin-3-yl)methyl]-N-nitro-4,5-dihydro-1H-imidazol-2-amin
138261-41-3 [RN]
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro- [ACD/Index Name]
Advantage Flea Adulticide [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37894_RIEDEL [DBID]
46341_RIEDEL [DBID]
C11110 [DBID]
EPA PEsticide Chemical Code 129099 [DBID]
NTN 33893 [DBID]
PS2086_SUPELCO [DBID]
ZINC01532160 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 442.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.3±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 62.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.87
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 86 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 160.1±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.34E-005 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):  4.973e+004
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2888
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2134  (months      )
   Biowin4 (Primary Survey Model) :   3.2948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0674
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5412
 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):  0.00445 Pa (3.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5763 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6719
      Log Koc:  3.827 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.002E+009  hours   (3.751E+008 days)
    Half-Life from Model Lake :  9.82E+010  hours   (4.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.24e-006       3.11         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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