ChemSpider 2D Image | 1-[(4-Methylphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide | C18H26N2O4S

1-[(4-Methylphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID2194721

More details:






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

1-[(4-Methylphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-N-(tétrahydro-2-furanylméthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(4-methylphenyl)sulfonyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
1-(4-METHYLBENZENESULFONYL)-N-(OXOLAN-2-YLMETHYL)PIPERIDINE-4-CARBOXAMIDE
1-(4-METHYLBENZENESULFONYL)-N-[(OXOLAN-2-YL)METHYL]PIPERIDINE-4-CARBOXAMIDE
1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
1-[(4-methylphenyl)sulfonyl]-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide
433695-40-0 [RN]

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

BAS 05018821 [DBID]
EU-0082058 [DBID]
MLS000123134 [DBID]
SMR000123752 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.99
ACD/KOC (pH 5.5): 296.98
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.99
ACD/KOC (pH 7.4): 296.98
Polar Surface Area: 84 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 296.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  123.2
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1231.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4905
   Biowin2 (Non-Linear Model)     :   0.0866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4777
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  389 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3856 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4335
      Log Koc:  3.637 

 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 = 0.744 (BCF = 5.546)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.58E+011  hours   (3.992E+010 days)
    Half-Life from Model Lake : 1.045E+013  hours   (4.354E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.76e-006       4.05         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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