ChemSpider 2D Image | (Z)-FENPYROXIMATE | C24H27N3O4

(Z)-FENPYROXIMATE

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID10444273

  • Double-bond stereo - Double-bond stereo

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

(Z)-FENPYROXIMATE
149054-53-5 [RN]
2-Methyl-2-propanyl-4-[({(Z)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylen]amino}oxy)methyl]benzoat [German] [ACD/IUPAC Name]
4-[({(Z)-[(1,3-Diméthyl-5-phénoxy-1H-pyrazol-4-yl)méthylène]amino}oxy)méthyl]benzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(Z)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester
Benzoic acid, 4-[[[[(1Z)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
FENPYROXIMATE, (Z)-
(Z)-Fenpyroximate 100 ?g/mL in Acetonitrile
(Z)-Fenpyroximate 100 ng/?L in Aceonitrile
111812-58-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6KU62C19KY [DBID]
UNII:6KU62C19KY [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 546.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.1±32.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 120.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4368.48
    ACD/KOC (pH 5.5): 14038.70
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4369.00
    ACD/KOC (pH 7.4): 14040.38
    Polar Surface Area: 75 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 371.1±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) =  5.57
    Log Kow (Exper. database match) =  5.01
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-009  (Modified Grain method)
    MP  (exp database):  102 deg C
    VP  (exp database):  5.63E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 3.25E-007 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):  0.1185
       log Kow used: 5.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0146 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020445 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.14E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (exp database)
  Log Kaw used:  -4.058  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8518
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0848  (months      )
   Biowin4 (Primary Survey Model) :   3.3286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4533
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 9.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.000287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2191 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.44E+005
      Log Koc:  5.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.665E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.319  years  
  Kb Half-Life at pH 7:      13.188  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.158 (BCF = 1438)
       log Kow used: 5.01 (expkow database)

 Volatilization from Water:
    Henry LC:  2.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      563.8  hours   (23.49 days)
    Half-Life from Model Lake :       6323  hours   (263.4 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.32  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.086           5.32         1000       
   Water     8.23            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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