ChemSpider 2D Image | (S)-fipronil | C12H4Cl2F6N4OS

(S)-fipronil

  • Molecular FormulaC12H4Cl2F6N4OS
  • Average mass437.148 Da
  • Monoisotopic mass435.938690 Da
  • ChemSpider ID21240886

More details:

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

(S)-fipronil
1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]- [ACD/Index Name]
5-Amino-1-[2,6-dichlor-4-(trifluormethyl)phenyl]-4-[(trifluormethyl)sulfinyl]-1H-pyrazol-3-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile [ACD/IUPAC Name]
5-Amino-1-[2,6-dichloro-4-(trifluorométhyl)phényl]-4-[(trifluorométhyl)sulfinyl]-1H-pyrazole-3-carbonitrile [French] [ACD/IUPAC Name]
(+)-fipronil
(S)-(+)-fipronil
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(S)-(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
  • Miscellaneous

    • Chemical Class:

      A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has <stereo>S</stereo> configuration at the sulfoxide. ChEBI CHEBI:83396
      A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. ChEBI CHEBI:83396

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

Density: 1.9±0.1 g/cm3
Boiling Point: 510.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.3±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.05
ACD/KOC (pH 5.5): 2477.00
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.05
ACD/KOC (pH 7.4): 2477.00
Polar Surface Area: 104 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 233.7±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) =  6.64
    Log Kow (Exper. database match) =  4.00
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    MP  (exp database):  200.5 deg C
    VP  (exp database):  2.78E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.51E-007 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):  0.3743
       log Kow used: 4.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.69 mg/L
    Wat Sol (Exper. database match) =  1.90
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-018  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.42E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (exp database)
  Log Kaw used:  -7.463  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7930
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1640  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5414
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4371
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 11.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.0713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0919 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3352
      Log Koc:  3.525 

 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 = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  8.42E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.454E+006  hours   (6.058E+004 days)
    Half-Life from Model Lake : 1.586E+007  hours   (6.608E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0109          2.67         1000       
   Water     5.04            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  2.16            3.89e+004    0          
     Persistence Time: 6.12e+003 hr

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