ChemSpider 2D Image | N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}tetrahydro-2-furancarboxamide | C18H26N2O4S

N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}tetrahydro-2-furancarboxamide

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID2259547

More details:






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

2-Furancarboxamide, N-[4-[(2-ethyl-1-piperidinyl)sulfonyl]phenyl]tetrahydro- [ACD/Index Name]
N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-{4-[(2-Éthyl-1-pipéridinyl)sulfonyl]phényl}tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
878975-76-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD07066712
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]oxolane-2-carboxamide
N-[4-(2-ETHYLPIPERIDIN-1-YLSULFONYL)PHENYL]OXOLANE-2-CARBOXAMIDE
N-{4-[(2-ETHYLPIPERIDIN-1-YL)SULFONYL]PHENYL}OXOLANE-2-CARBOXAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
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: 2.62
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.96
ACD/KOC (pH 5.5): 628.40
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.96
ACD/KOC (pH 7.4): 628.40
Polar Surface Area: 84 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 291.3±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) =  3.64

 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):  3.819
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4359
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1855
 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  ): 15.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  762 
   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 =  63.1022 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 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    :  1031
      Log Koc:  3.013 

 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 = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.258E+010  hours   (1.358E+009 days)
    Half-Life from Model Lake : 3.554E+011  hours   (1.481E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000146        4.07         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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