ChemSpider 2D Image | sulfoxaflor | C10H10F3N3OS

sulfoxaflor

  • Molecular FormulaC10H10F3N3OS
  • Average mass277.266 Da
  • Monoisotopic mass277.049652 Da
  • ChemSpider ID17626728

More details:

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

[Methyl(oxido){1-[6-(trifluormethyl)-3-pyridinyl]ethyl}-λ6-sulfanyliden]cyanamid [German] [ACD/IUPAC Name]
[Methyl(oxido){1-[6-(trifluormethyl)pyridin-3-yl]ethyl}-λ6-sulfanyliden]cyanamid
[Methyl(oxido){1-[6-(trifluoromethyl)-3-pyridinyl]ethyl}-λ6-sulfanylidene]cyanamide [ACD/IUPAC Name]
[methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-λ(6)-sulfanylidene]cyanamide
[Methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-λ6-sulfanylidene]cyanamide
[Méthyl(oxydo){1-[6-(trifluorométhyl)-3-pyridinyl]éthyl}-λ6-sulfanylidène]cyanamide [French] [ACD/IUPAC Name]
12447570 [Beilstein]
946578-00-3 [RN]
Cyanamide, N-[methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]sulfanylidene]- [ACD/Index Name]
sulfoxaflor [BSI] [ISO] [Wiki]
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an <element>N</element>-cyano-<element>S</element>-methylsulfonimi doyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. ChEBI CHEBI:133306
      A member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. ChEBI CHEBI:133306

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

Density: 1.3±0.1 g/cm3
Boiling Point: 363.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±30.7 °C
Index of Refraction: 1.519
Molar Refractivity: 62.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 74 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 206.7±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-006  (Modified Grain method)
    Subcooled liquid VP: 4.58E-005 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):  34.81
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  681.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0594
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8593  (months      )
   Biowin4 (Primary Survey Model) :   3.1546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0648
 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):  0.00611 Pa (4.58E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000491 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5365 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2246
      Log Koc:  3.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.715 (BCF = 51.91)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.124E+004  hours   (885 days)
    Half-Life from Model Lake : 2.318E+005  hours   (9660 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.143           15.5         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.425           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

Click to predict properties on the Chemicalize site


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