ChemSpider 2D Image | 2-[Methyl(2-oxo-2-{[3-(1-pyrrolidinylsulfonyl)phenyl]amino}ethyl)amino]-N-(2,3,4-trifluorophenyl)acetamide | C21H23F3N4O4S

2-[Methyl(2-oxo-2-{[3-(1-pyrrolidinylsulfonyl)phenyl]amino}ethyl)amino]-N-(2,3,4-trifluorophenyl)acetamide

  • Molecular FormulaC21H23F3N4O4S
  • Average mass484.492 Da
  • Monoisotopic mass484.139221 Da
  • ChemSpider ID4030910

More details:

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

2-[Methyl(2-oxo-2-{[3-(1-pyrrolidinylsulfonyl)phenyl]amino}ethyl)amino]-N-(2,3,4-trifluorophenyl)acetamide [ACD/IUPAC Name]
2-[Méthyl(2-oxo-2-{[3-(1-pyrrolidinylsulfonyl)phényl]amino}éthyl)amino]-N-(2,3,4-trifluorophényl)acétamide [French] [ACD/IUPAC Name]
2-[Methyl(2-oxo-2-{[3-(1-pyrrolidinylsulfonyl)phenyl]amino}ethyl)amino]-N-(2,3,4-trifluorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[methyl[2-oxo-2-[[3-(1-pyrrolidinylsulfonyl)phenyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.03
ACD/KOC (pH 5.5): 192.59
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.31
ACD/KOC (pH 7.4): 197.49
Polar Surface Area: 107 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 330.5±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-016  (Modified Grain method)
    Subcooled liquid VP: 8.24E-013 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):  16.45
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -14.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6980
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4547
 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):  1.1E-010 Pa (8.24E-013 mm Hg)
  Log Koa (Koawin est  ): 16.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+004 
       Octanol/air (Koa) model:  8.53E+003 
   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 = 100.2049 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 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    :  9.629E+004
      Log Koc:  4.984 

 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 = 0.867 (BCF = 7.361)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+013  hours   (7.112E+011 days)
    Half-Life from Model Lake : 1.862E+014  hours   (7.759E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000774        2.56         1000       
   Water     22.6            4.32e+003    1000       
   Soil      77.3            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 3.06e+003 hr

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