pymetrozine C10H11N5O structure

C10H11N5O structure
Molecular Formula C10H11N5O
Average mass 217.227 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 60.4±0.5 cm3
Polarizability 23.9±0.5 10-24cm3
Surface Tension 54.6±7.0 dyne/cm
Molar Volume 162.6±7.0 cm3
  • Experimental Physico-chemical Properties
  • 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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