ChemSpider 2D Image | 1-[(3-Isopropyl-4-propoxyphenyl)sulfonyl]-4-piperidinecarboxamide | C18H28N2O4S

1-[(3-Isopropyl-4-propoxyphenyl)sulfonyl]-4-piperidinecarboxamide

  • Molecular FormulaC18H28N2O4S
  • Average mass368.491 Da
  • Monoisotopic mass368.176971 Da
  • ChemSpider ID17578741

More details:

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

1-[(3-Isopropyl-4-propoxyphenyl)sulfonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(3-Isopropyl-4-propoxyphenyl)sulfonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(3-Isopropyl-4-propoxyphényl)sulfonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[(3-Isopropyl-4-propoxyphenyl)sulfonyl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[[3-(1-methylethyl)-4-propoxyphenyl]sulfonyl]- [ACD/Index Name]
1-(3-propan-2-yl-4-propoxyphenyl)sulfonylpiperidine-4-carboxamide
1-{[3-(methylethyl)-4-propoxyphenyl]sulfonyl}piperidine-4-carboxamide
941261-92-3 [RN]
AGN-PC-013SFQ
AKOS002302133
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±32.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 98.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.55
    ACD/KOC (pH 5.5): 1211.74
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.55
    ACD/KOC (pH 7.4): 1211.75
    Polar Surface Area: 98 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 310.3±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-011  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  17.3
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1977  (months      )
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5488
 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):  5.76E-007 Pa (4.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21 
       Octanol/air (Koa) model:  67.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7812 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+004
      Log Koc:  4.278 

 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 = 1.502 (BCF = 31.74)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+010  hours   (7.238E+008 days)
    Half-Life from Model Lake : 1.895E+011  hours   (7.896E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000104        4.86         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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