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Search term: MF = 'C_{16}H_{22}N_{2}O_{3}S'
ChemSpider 2D Image | 1-Acetyl-N-cyclohexyl-5-indolinesulfonamide | C16H22N2O3S

1-Acetyl-N-cyclohexyl-5-indolinesulfonamide

  • Molecular FormulaC16H22N2O3S
  • Average mass322.422 Da
  • Monoisotopic mass322.135101 Da
  • ChemSpider ID2258876

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

1-Acetyl-2,3-dihydro-1H-indole-5-sulfonic acid cyclohexylamide
1-Acetyl-N-cyclohexyl-5-indolinesulfonamide [ACD/IUPAC Name]
1-Acétyl-N-cyclohexyl-5-indolinesulfonamide [French] [ACD/IUPAC Name]
1-Acetyl-N-cyclohexyl-5-indolinsulfonamid [German] [ACD/IUPAC Name]
1-Acetyl-N-cyclohexylindoline-5-sulfonamide
1H-Indole-5-sulfonamide, 1-acetyl-N-cyclohexyl-2,3-dihydro- [ACD/Index Name]
1-acetyl-N-cyclohexyl-2,3-dihydro-1H-indole-5-sulfonamide
1-acetyl-N-cyclohexyl-2,3-dihydroindole-5-sulfonamide
838880-79-8 [RN]
AC1MGJCH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13116719 [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: 573.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.4±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 85.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.20
    ACD/KOC (pH 5.5): 887.08
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.19
    ACD/KOC (pH 7.4): 887.03
    Polar Surface Area: 75 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 246.8±5.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  109.1
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -9.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.7543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0491
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8326
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1728 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   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    :  1558
      Log Koc:  3.192 

 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 = 1.031 (BCF = 10.73)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+007  hours   (2.19E+006 days)
    Half-Life from Model Lake : 5.734E+008  hours   (2.389E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00126         1            1000       
   Water     19.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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