ChemSpider 2D Image | Ethiprole | C13H9Cl2F3N4OS

Ethiprole

  • Molecular FormulaC13H9Cl2F3N4OS
  • Average mass397.203 Da
  • Monoisotopic mass395.982635 Da
  • ChemSpider ID8106298

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

181587-01-9 [RN]
1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- [ACD/Index Name]
5-Amino-1-(2,6-dichloro-a,a,a-trifluoro-p-tolyl)-4-ethylsulfinylpyrazole-3-carbonitrile
5-Amino-1-[2,6-dichlor-4-(trifluormethyl)phenyl]-4-(ethylsulfinyl)-1H-pyrazol-3-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)-1H-pyrazole-3-carbonitrile [ACD/IUPAC Name]
5-Amino-1-[2,6-dichloro-4-(trifluorométhyl)phényl]-4-(éthylsulfinyl)-1H-pyrazole-3-carbonitrile [French] [ACD/IUPAC Name]
Ethiprole
UNII:5527E53JNB
[181587-01-9]
5- Amino-1-(2,6-dichloro-α,α,α-trifluoro-p-tolyl)-4-(ethylsulfinyl)pyrazole-3- carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33976_RIEDEL [DBID]
RPA 107382 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 563.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.46
ACD/KOC (pH 5.5): 1746.06
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.46
ACD/KOC (pH 7.4): 1746.06
Polar Surface Area: 104 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 234.9±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.05879
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -16.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2536
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4960  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4907
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 21.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1.91E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5444 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1470
      Log Koc:  3.167 

 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 = 3.329 (BCF = 2135)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+015  hours   (9.105E+013 days)
    Half-Life from Model Lake : 2.384E+016  hours   (9.932E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       3.57e-011       2.48         1000       
   Water     2.49            4.32e+003    1000       
   Soil      77.7            8.64e+003    1000       
   Sediment  19.9            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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