ChemSpider 2D Image | 1-[(5-Isopropyl-4-methoxy-2-methylphenyl)sulfonyl]-4-piperidinecarboxamide | C17H26N2O4S

1-[(5-Isopropyl-4-methoxy-2-methylphenyl)sulfonyl]-4-piperidinecarboxamide

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID2261535

More details:






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

1-[(5-Isopropyl-4-methoxy-2-methylphenyl)sulfonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(5-Isopropyl-4-methoxy-2-methylphenyl)sulfonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(5-Isopropyl-4-méthoxy-2-méthylphényl)sulfonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[(5-Isopropyl-4-methoxy-2-methylphenyl)sulfonyl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[[4-methoxy-2-methyl-5-(1-methylethyl)phenyl]sulfonyl]- [ACD/Index Name]
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
1-(5-Isopropyl-4-methoxy-2-methyl-benzenesulfonyl)-piperidine-4-carboxylic acid amide
1-{[4-methoxy-2-methyl-5-(methylethyl)phenyl]sulfonyl}piperidine-4-carboxamide
1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]sulfonyl}piperidine-4-carboxamide
838896-87-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4127/0175953 [DBID]
BAS 11404042 [DBID]
ZINC04487252 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.6±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.94
ACD/KOC (pH 5.5): 433.80
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.94
ACD/KOC (pH 7.4): 433.80
Polar Surface Area: 98 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 293.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-011  (Modified Grain method)
    Subcooled liquid VP: 8.55E-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):  49.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0302
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1538  (months      )
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1202
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8771
 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):  1.14E-006 Pa (8.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2134 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9218
      Log Koc:  3.965 

 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 = 1.167 (BCF = 14.68)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.722E+010  hours   (1.134E+009 days)
    Half-Life from Model Lake : 2.969E+011  hours   (1.237E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       3.67e-005       4.92         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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