ChemSpider 2D Image | 3-Cyclopentyl-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide | C18H26N2O4S

3-Cyclopentyl-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID486299

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

3-Cyclopentyl-N-[4-(4-morpholinylsulfonyl)phenyl]propanamid [German] [ACD/IUPAC Name]
3-Cyclopentyl-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide [ACD/IUPAC Name]
3-Cyclopentyl-N-[4-(4-morpholinylsulfonyl)phényl]propanamide [French] [ACD/IUPAC Name]
Cyclopentanepropanamide, N-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
346662-22-4 [RN]
3-cyclopentyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
3-cyclopentyl-N-[4-(morpholin-4-ylsulfonyl)phenyl]propanamide
3-CYCLOPENTYL-N-[4-(MORPHOLINE-4-SULFONYL)PHENYL]PROPANAMIDE
3-Cyclopentyl-N-[4-(morpholine-4-sulfonyl)-phenyl]-propionamide
AC1LBK9E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13406119 [DBID]
BAS 01276860 [DBID]
EU-0007025 [DBID]
ZINC03901460 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.93
ACD/KOC (pH 5.5): 1032.14
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.93
ACD/KOC (pH 7.4): 1032.14
Polar Surface Area: 84 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 290.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  8.617
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.032
      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)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2394
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 15.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7435 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 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    :  1076
      Log Koc:  3.032 

 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 = 1.786 (BCF = 61.03)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.904E+010  hours   (1.21E+009 days)
    Half-Life from Model Lake : 3.168E+011  hours   (1.32E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000205        2.89         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.467           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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