ChemSpider 2D Image | N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-N~3~-{[4-(trifluoromethoxy)phenyl]sulfonyl}-beta-alaninamide | C20H20F3N3O5S

N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-N3-{[4-(trifluoromethoxy)phenyl]sulfonyl}-β-alaninamide

  • Molecular FormulaC20H20F3N3O5S
  • Average mass471.450 Da
  • Monoisotopic mass471.107574 Da
  • ChemSpider ID11096198

More details:

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

N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-N3-{[4-(trifluormethoxy)phenyl]sulfonyl}-β-alaninamid [German] [ACD/IUPAC Name]
N-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-N3-{[4-(trifluoromethoxy)phenyl]sulfonyl}-β-alaninamide [ACD/IUPAC Name]
N-(1-Acétyl-2,3-dihydro-1H-indol-5-yl)-N3-{[4-(trifluorométhoxy)phényl]sulfonyl}-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-3-[[[4-(trifluoromethoxy)phenyl]sulfonyl]amino]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.87
ACD/KOC (pH 5.5): 651.19
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.72
ACD/KOC (pH 7.4): 649.56
Polar Surface Area: 113 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 325.8±3.0 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):  627.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  20.94
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.939E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -13.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.2409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0690
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0591
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 15.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3269 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.388E+004
      Log Koc:  4.378 

 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 = 0.847 (BCF = 7.038)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+012  hours   (6.088E+010 days)
    Half-Life from Model Lake : 1.594E+013  hours   (6.642E+011 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       0.00047         4.33         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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