ChemSpider 2D Image | l-Cyalothrin | C23H19ClF3NO3

l-Cyalothrin

  • Molecular FormulaC23H19ClF3NO3
  • Average mass449.850 Da
  • Monoisotopic mass449.100555 Da
  • ChemSpider ID4940261

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,3R)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(1R,3R)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propèn-1-yl]-2,2-diméthylcyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle
91465-08-6 [RN]
Cyan(3-phenoxyphenyl)methyl-(1R,3R)-3-[(1Z)-2-chlor-3,3,3-trifluor-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat
Cyan(3-phenoxyphenyl)methyl-(1R,3R)-3-[(1Z)-2-chlor-3,3,3-trifluor-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyan(3-phenoxyphenyl)methyl-(1R,3R)-3-[(1Z)-2-chlor-3,3,3-trifluorprop-1-en-1-yl]-2,2-dimethylcyclopropancarboxylat
Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
Cyclopropanecarboxylic acid, 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, (1R,3R)- [ACD/Index Name]
Cyhalothrin K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PP 321 [DBID]
34325_RIEDEL [DBID]
EPA Pesticide Chemical Code 128897 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37418.90
ACD/KOC (pH 5.5): 65313.35
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37418.90
ACD/KOC (pH 7.4): 65313.35
Polar Surface Area: 59 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 334.7±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) =  6.85
    Log Kow (Exper. database match) =  6.80
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  7.00
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-007  (Modified Grain method)
    MP  (exp database):  49.2 deg C
    BP  (exp database):  187-190 @ 2 mm Hg deg C
    VP  (exp database):  1.50E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 2.6E-009 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):  0.0008533
       log Kow used: 7.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.005 mg/L ( deg C)
        Exper. Ref:  USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020551 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  USDA PESTICIDE PROP DATABASE

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.48E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (exp database)
  Log Kaw used:  -4.218  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.5364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 11.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  0.0406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4643 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.76E+005
      Log Koc:  5.678 

 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 = 3.040 (BCF = 1096)
       log Kow used: 7.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.48E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      841.2  hours   (35.05 days)
    Half-Life from Model Lake :       9355  hours   (389.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0278          7.78         1000       
   Water     0.824           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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