ChemSpider 2D Image | N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]butanamide | C18H20N2O3S

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

  • Molecular FormulaC18H20N2O3S
  • Average mass344.428 Da
  • Monoisotopic mass344.119476 Da
  • ChemSpider ID727190

More details:






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

Butanamide, N-[4-[(2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]butanamid [German] [ACD/IUPAC Name]
N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]butanamide [ACD/IUPAC Name]
N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phényl]butanamide [French] [ACD/IUPAC Name]
327066-37-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD02603219
N-(4-(indolin-1-ylsulfonyl)phenyl)butyramide
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]butanamide
N-[4-(2,3-Dihydro-indole-1-sulfonyl)-phenyl]-butyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15535015 [DBID]
BAS 02930669 [DBID]
ZINC00357509 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.98
ACD/KOC (pH 5.5): 1374.47
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.98
ACD/KOC (pH 7.4): 1374.47
Polar Surface Area: 75 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 262.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  1.162
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.371E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7646
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  32.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0264 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.368E+004
      Log Koc:  4.136 

 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 = 2.690 (BCF = 490.3)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+008  hours   (9.653E+006 days)
    Half-Life from Model Lake : 2.527E+009  hours   (1.053E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0136          8.55         1000       
   Water     10.5            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.26            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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