ChemSpider 2D Image | 1-[(4-Methylphenyl)sulfonyl]-1H-indole-3-carbaldehyde | C16H13NO3S

1-[(4-Methylphenyl)sulfonyl]-1H-indole-3-carbaldehyde

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID642971

More details:






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

1-[(4-Methylphenyl)sulfonyl]-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
[50562-79-3]
1-(4-Methylbenzene-1-sulfonyl)-1H-indole-3-carbaldehyde
1-(4-Methylbenzenesulfonyl)-1H-indole-3-carbaldehyde
1-(4-Methylbenzenesulfonyl)-1H-indole-3-carboxaldehyde
1-(4-METHYLBENZENESULFONYL)INDOLE-3-CARBALDEHYDE
1-(4-methylphenyl)sulfonyl-3-indolecarboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_002464 [DBID]
MFCD00238944 [DBID]
ZINC00153447 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.6±30.7 °C
Index of Refraction: 1.634
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.83
ACD/KOC (pH 5.5): 959.17
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.83
ACD/KOC (pH 7.4): 959.17
Polar Surface Area: 65 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 232.2±7.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  9.774
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.1209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2720
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2148 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7240
      Log Koc:  3.860 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+009  hours   (6.091E+007 days)
    Half-Life from Model Lake : 1.595E+010  hours   (6.644E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       3.71e-005       2.67         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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