ChemSpider 2D Image | N~2~-Methyl-N-(4-methylphenyl)-N~2~-{(2S)-2-[(2R)-2-(2-thienyl)-1-pyrrolidiniumyl]propanoyl}glycinamide | C21H28N3O2S

N2-Methyl-N-(4-methylphenyl)-N2-{(2S)-2-[(2R)-2-(2-thienyl)-1-pyrrolidiniumyl]propanoyl}glycinamide

  • Molecular FormulaC21H28N3O2S
  • Average mass386.530 Da
  • Monoisotopic mass386.189667 Da
  • ChemSpider ID10118502

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N2-Methyl-N-(4-methylphenyl)-N2-{(2S)-2-[(2R)-2-(2-thienyl)-1-pyrrolidiniumyl]propanoyl}glycinamid [German] [ACD/IUPAC Name]
N2-Methyl-N-(4-methylphenyl)-N2-{(2S)-2-[(2R)-2-(2-thienyl)-1-pyrrolidiniumyl]propanoyl}glycinamide [ACD/IUPAC Name]
N2-Méthyl-N-(4-méthylphényl)-N2-{(2S)-2-[(2R)-2-(2-thiényl)-1-pyrrolidiniumyl]propanoyl}glycinamide [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[(1S)-1-methyl-2-[methyl[2-[(4-methylphenyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(2-thienyl)-, (2R)- [ACD/Index Name]

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

ZINC08320335 [DBID]

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

Density:
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 12.22
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 44.20
ACD/KOC (pH 7.4): 437.86
Polar Surface Area: 82 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-012  (Modified Grain method)
    Subcooled liquid VP: 5.43E-010 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):  19.45
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.025E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8337
   Biowin2 (Non-Linear Model)     :   0.7809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9091  (months      )
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0403
 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):  7.24E-008 Pa (5.43E-010 mm Hg)
  Log Koa (Koawin est  ): 14.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  40.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3072 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.09E+004
      Log Koc:  4.490 

 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 = 1.362 (BCF = 23)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+010  hours   (6.785E+008 days)
    Half-Life from Model Lake : 1.776E+011  hours   (7.401E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00101         1.61         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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