ChemSpider 2D Image | N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]-2-(4-nitrophenyl)acetamide | C22H19N3O5S

N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]-2-(4-nitrophenyl)acetamide

  • Molecular FormulaC22H19N3O5S
  • Average mass437.468 Da
  • Monoisotopic mass437.104553 Da
  • ChemSpider ID1047278

More details:






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

Benzeneacetamide, N-[4-[(2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl]-4-nitro- [ACD/Index Name]
N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]-2-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]-2-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phényl]-2-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
775301-14-9 [RN]
MFCD06625076
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(4-nitrophenyl)acetamide
N-[4-(2,3-Dihydro-indole-1-sulfonyl)-phenyl]-2-(4-nitro-phenyl)-acetamide

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

ZINC01055784 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.33
ACD/KOC (pH 5.5): 2282.84
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.33
ACD/KOC (pH 7.4): 2282.84
Polar Surface Area: 121 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 302.5±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-015  (Modified Grain method)
    Subcooled liquid VP: 2.77E-012 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):  0.04343
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -13.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.1339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8589  (months      )
   Biowin4 (Primary Survey Model) :   3.1766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4546
 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):  3.69E-010 Pa (2.77E-012 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+003 
       Octanol/air (Koa) model:  6.32E+005 
   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 =  26.6609 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.814 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    :  1.865E+005
      Log Koc:  5.271 

 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 = 3.109 (BCF = 1285)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+012  hours   (6.024E+010 days)
    Half-Life from Model Lake : 1.577E+013  hours   (6.572E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00218         9.63         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 3.42e+003 hr




                    

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