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ChemSpider 2D Image | pymetrozine | C10H11N5O

pymetrozine

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID7850487
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one
1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-[[(1E)-3-pyridinylmethylene]amino]- [ACD/Index Name]
1,2,4-Triazin-3-ol, 4,5-dihydro-6-methyl-4-[[(1E)-3-pyridinylmethylene]amino]- [ACD/Index Name]
123312-89-0 [RN]
6-Methyl-4-[(E)-(3-pyridinylmethylen)amino]-4,5-dihydro-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
6-Methyl-4-[(E)-(3-pyridinylmethylen)amino]-4,5-dihydro-1,2,4-triazin-3-ol [German] [ACD/IUPAC Name]
6-Methyl-4-[(E)-(3-pyridinylmethylene)amino]-4,5-dihydro-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
6-Méthyl-4-[(E)-(3-pyridinylméthylène)amino]-4,5-dihydro-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
6-Methyl-4-[(E)-(3-pyridinylmethylene)amino]-4,5-dihydro-1,2,4-triazin-3-ol [ACD/IUPAC Name]
6-Méthyl-4-[(E)-(3-pyridinylméthylène)amino]-4,5-dihydro-1,2,4-triazin-3-ol [French] [ACD/IUPAC Name]
More...

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

F0G3V7874J [DBID]
. [DBID]
46119_RIEDEL [DBID]
CGA 215944 [DBID]
HSDB 7054 [DBID]
UNII:F0G3V7874J [DBID]
UNII-F0G3V7874J [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Insecticide; Synthetic Compound Toxin, Toxin-Target Database T3D3913
    • Chemical Class:

      A member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2<element>H</element>)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at positi on 4. ChEBI CHEBI:39311
  • Gas Chromatography
    • Retention Index (Kovats):

      1988 (estimated with error: 83) NIST Spectra mainlib_334037
    • Retention Index (Linear):

      2235.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 123312890; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.22
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.66
Polar Surface Area: 70 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 162.6±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    MP  (exp database):  217 deg C
    VP  (exp database):  3.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.38E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.231e+005
       log Kow used: 0.89 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  290 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78336 mg/L
    Wat Sol (Exper. database match) =  290.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -10.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4896
   Biowin2 (Non-Linear Model)     :   0.1526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0756
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9289
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6953 E-12 cm3/molecule-sec
      Half-Life =     1.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5012
      Log Koc:  3.700 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.438E+009  hours   (1.016E+008 days)
    Half-Life from Model Lake : 2.659E+010  hours   (1.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.38e-005       26.5         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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