ChemSpider 2D Image | 4-(Trifluoromethylthio)benzamide | C8H6F3NOS

4-(Trifluoromethylthio)benzamide

  • Molecular FormulaC8H6F3NOS
  • Average mass221.199 Da
  • Monoisotopic mass221.012222 Da
  • ChemSpider ID1808252

More details:

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

330-15-4 [RN]
4-(Trifluoromethylthio)benzamide
4-(TRIFLUOROMETHYLTHIO)BENZAMIDE 97
4-[(Trifluormethyl)sulfanyl]benzamid [German] [ACD/IUPAC Name]
4-[(Trifluoromethyl)sulfanyl]benzamide [ACD/IUPAC Name]
4-[(Trifluorométhyl)sulfanyl]benzamide [French] [ACD/IUPAC Name]
4-[(Trifluoromethyl)thio]benzamide
Benzamide, 4-[(trifluoromethyl)thio]- [ACD/Index Name]
MFCD02689728 [MDL number]
2O8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

555533_ALDRICH [DBID]
ZINC03306788 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 238.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 98.0±27.3 °C
Index of Refraction: 1.539
Molar Refractivity: 48.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.64
ACD/KOC (pH 5.5): 282.48
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.64
ACD/KOC (pH 7.4): 282.48
Polar Surface Area: 68 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 153.6±5.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000312 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):  365
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3320
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   3.4596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2657
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  0.0416 Pa (0.000312 mm Hg)
  Log Koa (Koawin est  ): 9.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-005 
       Octanol/air (Koa) model:  0.00236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0026 
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4594 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 1.075 (BCF = 11.87)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+006  hours   (7.142E+004 days)
    Half-Life from Model Lake :  1.87E+007  hours   (7.792E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00316         22.4         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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