ChemSpider 2D Image | Zeta-Cypermethrin | C22H19Cl2NO3

ζ-Cypermethrin

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID16738619
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(S)-Cyan(3-phenoxyphenyl)methyl-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(S)-Cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
(S)-Cyano(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropanecarboxylate de (S)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
52315-07-8 [RN]
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (S)-cyano(3-phenoxyphenyl)methyl ester [ACD/Index Name]
z-Cypermethrin
zêta-cyperméthrine [French]
ζ-Cypermethrin [ISO]
зета-циперметрин [Russian]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 511.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23482.03
    ACD/KOC (pH 5.5): 46790.57
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23482.03
    ACD/KOC (pH 7.4): 46790.57
    Polar Surface Area: 59 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 313.1±3.0 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) =  6.38
        Log Kow (Exper. database match) =  6.60
           Exper. Ref:  Tomlin,C (1997)
        Log Kow (Exper. database match) =  6.05
           Exper. Ref:  Sangster (1993)
        Log Kow (Exper. database match) =  6.06
           Exper. Ref:  Sangster (1993)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  82.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
        MP  (exp database):  84 deg C
        BP  (exp database):  200 @ 0.07 mm Hg deg C
        VP  (exp database):  1.30E-03 mm Hg at 20 deg C
        Subcooled liquid VP: 0.00498 mm Hg (20 deg C, exp database VP )
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.0088
           log Kow used: 6.06 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  0.004 mg/L (20 deg C)
            Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.016524 mg/L
        Wat Sol (Exper. database match) =  0.00
           Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.89E-007  atm-m3/mole
       Group Method:   Incomplete
       Exper Database: 4.20E-07  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.092E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.06  (exp database)
      Log Kaw used:  -4.765  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  10.825
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8838
       Biowin2 (Non-Linear Model)     :   0.9883
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7424  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1382  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2501
       Biowin6 (MITI Non-Linear Model):   0.0054
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0610
     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):  0.664 Pa (0.00498 mm Hg)
      Log Koa (Koawin est  ): 10.825
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.52E-006 
           Octanol/air (Koa) model:  0.0164 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000163 
           Mackay model           :  0.000361 
           Octanol/air (Koa) model:  0.568 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.4274 E-12 cm3/molecule-sec
          Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.990 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
          Half-Life =    49.268 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.08E+005
          Log Koc:  5.034 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.124E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.587  years  
      Kb Half-Life at pH 7:      35.867  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.316 (BCF = 207.1)
           log Kow used: 6.06 (expkow database)
    
     Volatilization from Water:
        Henry LC:  4.2E-007 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:       2846  hours   (118.6 days)
        Half-Life from Model Lake : 3.122E+004  hours   (1301 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.39  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.62  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       0.037           11.9         1000       
       Water     1.39            4.32e+003    1000       
       Soil      50.6            8.64e+003    1000       
       Sediment  48              3.89e+004    0          
         Persistence Time: 9.99e+003 hr
    
    
    
    
                        

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