ChemSpider 2D Image | 1-Ethyl-4-[N-(4-methoxyphenyl)-N-(methylsulfonyl)-D-alanyl]piperazin-1-ium | C17H28N3O4S

1-Ethyl-4-[N-(4-methoxyphenyl)-N-(methylsulfonyl)-D-alanyl]piperazin-1-ium

  • Molecular FormulaC17H28N3O4S
  • Average mass370.486 Da
  • Monoisotopic mass370.179504 Da
  • ChemSpider ID5336756

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Ethyl-4-[N-(4-methoxyphenyl)-N-(methylsulfonyl)-D-alanyl]piperazin-1-ium [ACD/IUPAC Name]
1-Ethyl-4-[N-(4-methoxyphenyl)-N-(methylsulfonyl)-D-alanyl]piperazin-1-ium [German] [ACD/IUPAC Name]
1-Éthyl-4-[N-(4-méthoxyphényl)-N-(méthylsulfonyl)-D-alanyl]pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-ethyl-4-[(2R)-2-[(4-methoxyphenyl)(methylsulfonyl)amino]-1-oxopropyl]- [ACD/Index Name]

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

ZINC00810282 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 541.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.23
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 53.71
Polar Surface Area: 80 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-010  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  670.3
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.265E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   3.3092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9486
 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):  6.77E-006 Pa (5.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  5.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8433 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1016
      Log Koc:  3.007 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+011  hours   (4.424E+009 days)
    Half-Life from Model Lake : 1.158E+012  hours   (4.826E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.8e-006        1.74         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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