Tetramethrin C19H25NO4 structure

C19H25NO4 structure
Molecular Formula C19H25NO4
Average mass 331.406 Da
Density 1.2±0.1 g/cm3
Boiling Point 453.2±45.0 °C at 760 mmHg
Flash Point 227.9±28.7 °C
Molar Refractivity 89.0±0.4 cm3
Polarizability 35.3±0.5 10-24cm3
Surface Tension 46.5±5.0 dyne/cm
Molar Volume 276.1±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 20,000 mg kg-1, ORL-MUS LD50 5,200 mg kg-1, ORL-CKN LD50 5,000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS09 Biosynth W-104333
      H410 Biosynth W-104333
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P273; P501 Biosynth W-104333
      Warning Biosynth W-104333
  • Gas Chromatography
    • Retention Index (Kovats):

      2558 (estimated with error: 89) NIST Spectra mainlib_59473, replib_60329, replib_378673, replib_334651, replib_334652
    • Retention Index (Normal Alkane):

      2404.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 7696120; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2423.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 7696120; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 227.9±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1561.61
ACD/KOC (pH 5.5): 6722.91
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1561.61
ACD/KOC (pH 7.4): 6722.91
Polar Surface Area: 64 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 276.1±5.0 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) = 5.54
 Log Kow (Exper. database match) = 4.73
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 497.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 211.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method)
 MP (exp database): 69 deg C
 BP (exp database): 185-190 @ 0.1 mm Hg deg C
 VP (exp database): 7.08E-06 mm Hg at 30 deg C
 Subcooled liquid VP: 1.93E-005 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.7316
 log Kow used: 4.73 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.83 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38.563 mg/L
 Wat Sol (Exper. database match) = 1.83
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.57E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.34E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.73 (exp database)
 Log Kaw used: -6.467 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 11.197
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5800
 Biowin2 (Non-Linear Model) : 0.6590
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3949 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4451 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2986
 Biowin6 (MITI Non-Linear Model): 0.0486
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0933
 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): 0.00257 Pa (1.93E-005 mm Hg)
 Log Koa (Koawin est ): 11.197
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00117 
 Octanol/air (Koa) model: 0.0386 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0404 
 Mackay model : 0.0853 
 Octanol/air (Koa) model: 0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 127.3092 E-12 cm3/molecule-sec
 Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.008 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
 Half-Life = 0.023 Days (at 7E11 mol/cm3)
 Half-Life = 32.747 Min
 Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3533
 Log Koc: 3.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.819E-002 L/mol-sec
 Kb Half-Life at pH 8: 90.967 days 
 Kb Half-Life at pH 7: 2.491 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.292 (BCF = 19.59)
 log Kow used: 4.73 (expkow database)

 Volatilization from Water:
 Henry LC: 8.34E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.278E+005 hours (5325 days)
 Half-Life from Model Lake : 1.394E+006 hours (5.81E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 67.35 percent
 Total biodegradation: 0.61 percent
 Total sludge adsorption: 66.74 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 0.014 0.43 1000 
 Water 13.3 900 1000 
 Soil 70 1.8e+003 1000 
 Sediment 16.7 8.1e+003 0 
 Persistence Time: 1.34e+003 hr




 

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