ChemSpider 2D Image | cyenopyrafen | C24H31N3O2

cyenopyrafen

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID11677349

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2-Cyano-2-[4-(1,1-dimethylethyl)phenyl]-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)ethenyl 2,2-dimethylpropanoate
(E)-2-(4-tert-Butylphenyl)-2-cyan-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)vinyl-2,2-dimethylpropanoat
(E)-2-(4-tert-butylphenyl)-2-cyano-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)vinyl pivalate
(E)-2-(4-tert-Butylphenyl)-2-cyano-1-(1,3,4-trimethylpyrazol-5-yl)vinyl 2,2-dimethylpropionate
(E)-2-Cyan-2-[4-(2-methyl-2-propanyl)phenyl]-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)vinylpivalat [German] [ACD/IUPAC Name]
(E)-2-Cyano-2-[4-(2-methyl-2-propanyl)phenyl]-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)vinyl pivalate [ACD/IUPAC Name]
560121-52-0 [RN]
cyenopyrafen
Pivalate de (E)-2-cyano-2-[4-(2-méthyl-2-propanyl)phényl]-1-(1,3,4-triméthyl-1H-pyrazol-5-yl)vinyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (E)-2-cyano-2-[4-(1,1-dimethylethyl)phenyl]-1-(1,3,4-trimethyl-1H-pyrazol-5-yl)ethenyl ester [ACD/Index Name]
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  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by <ital>p</ital>-<ital>tert</ital>-butylphenyl and cyano groups, while the hydrogens at posit ion 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the <stereo>E</stereo> isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding en ol), it was formerly used for the control of mites in fruit, vegetables and tea. ChEBI CHEBI:81820
      A member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced b y pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control o f mites in fruit, vegetables and tea. ChEBI CHEBI:81820

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 118.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14702.20
ACD/KOC (pH 5.5): 33453.44
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14720.97
ACD/KOC (pH 7.4): 33496.15
Polar Surface Area: 68 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 380.7±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-010  (Modified Grain method)
    Subcooled liquid VP: 5.64E-008 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):  0.009654
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28888 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.583E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -7.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7829
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8134  (months      )
   Biowin4 (Primary Survey Model) :   2.9998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3428
 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):  7.52E-006 Pa (5.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0504 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.809E+004
      Log Koc:  4.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.579E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.898  years  
  Kb Half-Life at pH 7:      28.980  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.057 (BCF = 1.141e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+006  hours   (8.642E+004 days)
    Half-Life from Model Lake : 2.263E+007  hours   (9.427E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0164          3.62         1000       
   Water     2.22            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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