ChemSpider 2D Image | N~2~-{[(2-Chlorophenyl)sulfanyl]acetyl}-N-(2,3,4-trifluorophenyl)glycinamide | C16H12ClF3N2O2S

N2-{[(2-Chlorophenyl)sulfanyl]acetyl}-N-(2,3,4-trifluorophenyl)glycinamide

  • Molecular FormulaC16H12ClF3N2O2S
  • Average mass388.792 Da
  • Monoisotopic mass388.026001 Da
  • ChemSpider ID4147120

More details:

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

Acetamide, 2-[(2-chlorophenyl)thio]-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]- [ACD/Index Name]
N2-{[(2-Chlorophenyl)sulfanyl]acetyl}-N-(2,3,4-trifluorophenyl)glycinamide [ACD/IUPAC Name]
N2-{[(2-Chlorphenyl)sulfanyl]acetyl}-N-(2,3,4-trifluorphenyl)glycinamid [German] [ACD/IUPAC Name]
N2-{2-[(2-Chlorophényl)sulfanyl]acétyl}-N-(2,3,4-trifluorophényl)glycinamide [French] [ACD/IUPAC Name]

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

ZINC06640478 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 576.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.40
ACD/KOC (pH 5.5): 1622.92
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.24
ACD/KOC (pH 7.4): 1621.73
Polar Surface Area: 84 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 263.7±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  68.36
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6296
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2225
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  3.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2782 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+004
      Log Koc:  4.417 

 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 = 0.851 (BCF = 7.1)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.082E+009  hours   (2.951E+008 days)
    Half-Life from Model Lake : 7.726E+010  hours   (3.219E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000863        13.3         1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.03e+003 hr

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