Found 2671 results

Search term: MF = 'C_{19}H_{23}NO_{5}S'
ChemSpider 2D Image | Ethyl 1-[(4-methoxy-1-naphthyl)sulfonyl]-3-piperidinecarboxylate | C19H23NO5S

Ethyl 1-[(4-methoxy-1-naphthyl)sulfonyl]-3-piperidinecarboxylate

  • Molecular FormulaC19H23NO5S
  • Average mass377.455 Da
  • Monoisotopic mass377.129700 Da
  • ChemSpider ID2228036

More details:

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

1-[(4-Méthoxy-1-naphtyl)sulfonyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[(4-methoxy-1-naphthalenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(4-methoxy-1-naphthyl)sulfonyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(4-methoxy-1-naphthyl)sulfonyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[(4-methoxy-1-naphthyl)sulfonyl]nipecotic acid ethyl ester
701941-10-8 [RN]
ethyl 1-((4-methoxynaphthalen-1-yl)sulfonyl)piperidine-3-carboxylate
ethyl 1-[(4-methoxynaphthalen-1-yl)sulfonyl]piperidine-3-carboxylate
RWSKQQUCTXWYDW-UHFFFAOYSA-N

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

MLS000064377 [DBID]
SMR000076629 [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: 534.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.2±32.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.67
    ACD/KOC (pH 5.5): 2982.39
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.67
    ACD/KOC (pH 7.4): 2982.39
    Polar Surface Area: 81 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 297.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  3.393
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8739
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3191
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0396
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8587 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 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    :  1.45E+004
      Log Koc:  4.161 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.090 (BCF = 123)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.97E+007  hours   (1.237E+006 days)
    Half-Life from Model Lake :  3.24E+008  hours   (1.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0128          6.13         1000       
   Water     11.8            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement