ChemSpider 2D Image | N-[(1R)-1-Cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)thio]benzamide | C20H13F6N3O2S

N-[(1R)-1-Cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)thio]benzamide

  • Molecular FormulaC20H13F6N3O2S
  • Average mass473.392 Da
  • Monoisotopic mass473.063263 Da
  • ChemSpider ID9880269

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

887148-70-1 [RN]
Benzamide, N-[(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)thio]- [ACD/Index Name]
FXFFSR DVMX1&CN&1OR CCN FXFFF &&R Form [WLN]
N-[(1R)-1-Cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)thio]benzamide
N-{(2R)-2-Cyan-1-[5-cyan-2-(trifluormethyl)phenoxy]-2-propanyl}-4-[(trifluormethyl)sulfanyl]benzamid [German] [ACD/IUPAC Name]
N-{(2R)-2-Cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]-2-propanyl}-4-[(trifluoromethyl)sulfanyl]benzamide [ACD/IUPAC Name]
N-{(2R)-2-Cyano-1-[5-cyano-2-(trifluorométhyl)phénoxy]-2-propanyl}-4-[(trifluorométhyl)sulfanyl]benzamide [French] [ACD/IUPAC Name]
N-{(2R)-2-Cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl}-4-[(trifluoromethyl)sulfanyl]benzamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL401771/
monepantel [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4127.13
ACD/KOC (pH 5.5): 13479.43
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4119.22
ACD/KOC (pH 7.4): 13453.59
Polar Surface Area: 111 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 322.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-012  (Modified Grain method)
    Subcooled liquid VP: 8.65E-010 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):  0.02442
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -13.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2535
   Biowin2 (Non-Linear Model)     :   0.0725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6147  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0482
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6096
 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):  1.15E-007 Pa (8.65E-010 mm Hg)
  Log Koa (Koawin est  ): 19.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  2.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2002 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.685 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    :  6.053E+005
      Log Koc:  5.782 

 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 = 3.242 (BCF = 1747)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.289E+012  hours   (1.787E+011 days)
    Half-Life from Model Lake : 4.679E+013  hours   (1.95E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       6.8e-007        13.4         1000       
   Water     2.69            4.32e+003    1000       
   Soil      80.3            8.64e+003    1000       
   Sediment  17              3.89e+004    0          
     Persistence Time: 9.8e+003 hr

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