ChemSpider 2D Image | {1-[(4-Methoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}(1-pyrrolidinyl)methanone | C18H26N2O4S

{1-[(4-Methoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}(1-pyrrolidinyl)methanone

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID932509

More details:

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

{1-[(4-Methoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
{1-[(4-Methoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
{1-[(4-Méthoxy-3-méthylphényl)sulfonyl]-4-pipéridinyl}(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methoxy-3-methylphenyl)sulfonyl]-4-piperidinyl]-1-pyrrolidinyl- [ACD/Index Name]
1-(4-METHOXY-3-METHYLBENZENESULFONYL)-4-(PYRROLIDINE-1-CARBONYL)PIPERIDINE
1-[(4-methoxy-3-methylphenyl)sulfonyl]-4-(1-pyrrolidinylcarbonyl)piperidine

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

BAS 09097820 [DBID]
ZINC00814623 [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: 558.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.4±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.53
ACD/KOC (pH 5.5): 656.34
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.53
ACD/KOC (pH 7.4): 656.34
Polar Surface Area: 75 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 292.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-008 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):  35
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.610E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2021  (months      )
   Biowin4 (Primary Survey Model) :   3.5330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1805
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2121
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9693 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+004
      Log Koc:  4.116 

 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 = 1.237 (BCF = 17.25)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+010  hours   (5.987E+008 days)
    Half-Life from Model Lake : 1.568E+011  hours   (6.532E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.16e-005       4.14         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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