ChemSpider 2D Image | (2R)-1-(2,3-Dihydro-1H-indol-1-yl)-N-methyl-N-(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)-1-oxo-2-propanaminium | C21H26N3O2S

(2R)-1-(2,3-Dihydro-1H-indol-1-yl)-N-methyl-N-(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)-1-oxo-2-propanaminium

  • Molecular FormulaC21H26N3O2S
  • Average mass384.514 Da
  • Monoisotopic mass384.174011 Da
  • ChemSpider ID1846679

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-(2,3-Dihydro-1H-indol-1-yl)-N-methyl-N-(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)-1-oxo-2-propanaminium [ACD/IUPAC Name]
(2R)-1-(2,3-Dihydro-1H-indol-1-yl)-N-methyl-N-(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)-1-oxo-2-propanaminium [German] [ACD/IUPAC Name]
(2R)-1-(2,3-Dihydro-1H-indol-1-yl)-N-méthyl-N-(2-{[2-(méthylsulfanyl)phényl]amino}-2-oxoéthyl)-1-oxo-2-propanaminium [French] [ACD/IUPAC Name]
1H-Indole-1-ethanaminium, 2,3-dihydro-α-methyl-N-[(1R)-methyl]-N-[(1R)-2-[[2-(methylthio)phenyl]amino]-2-oxoethyl]-β-oxo-, (αR)- [ACD/Index Name]

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

ZINC03356783 [DBID]

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

Density:
Boiling Point: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.6±31.5 °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: 3.39
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.19
ACD/KOC (pH 5.5): 753.31
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.91
ACD/KOC (pH 7.4): 800.56
Polar Surface Area: 79 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  63.54
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.7858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9136  (months      )
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2306
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7583
 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):  6.35E-008 Pa (4.76E-010 mm Hg)
  Log Koa (Koawin est  ): 13.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.3 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4049 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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    :  4.399E+004
      Log Koc:  4.643 

 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 = 0.909 (BCF = 8.114)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+010  hours   (7.656E+008 days)
    Half-Life from Model Lake : 2.005E+011  hours   (8.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00129         2.22         1000       
   Water     21.4            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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