ChemSpider 2D Image | N-{2,4-Dimethoxy-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl}acetamide | C19H22N2O5S

N-{2,4-Dimethoxy-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl}acetamide

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID2448766

More details:

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

Acetamide, N-[5-[(2,3-dihydro-2-methyl-1H-indol-1-yl)sulfonyl]-2,4-dimethoxyphenyl]- [ACD/Index Name]
N-{2,4-Dimethoxy-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{2,4-Dimethoxy-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
N-{2,4-Diméthoxy-5-[(2-méthyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]
N-[2,4-Dimethoxy-5-(2-methyl-2,3-dihydro-indole-1-sulfonyl)-phenyl]-acetamide

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

ASN 05262363 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.03
ACD/KOC (pH 5.5): 470.60
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.03
ACD/KOC (pH 7.4): 470.63
Polar Surface Area: 93 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 297.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  4.072
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0903
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0910  (months      )
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3490
 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):  5.95E-008 Pa (4.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.4 
       Octanol/air (Koa) model:  1.33E+003 
   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 =  58.5177 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.193 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    :  3350
      Log Koc:  3.525 

 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 = 1.946 (BCF = 88.41)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.33E+010  hours   (3.887E+009 days)
    Half-Life from Model Lake : 1.018E+012  hours   (4.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000197        4.39         1000       
   Water     9.32            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.69            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement