ChemSpider 2D Image | (2E)-N-[2-(1H-Indol-3-ylsulfanyl)ethyl]-1-phenyl-2-pyrrolidinimine | C20H21N3S

(2E)-N-[2-(1H-Indol-3-ylsulfanyl)ethyl]-1-phenyl-2-pyrrolidinimine

  • Molecular FormulaC20H21N3S
  • Average mass335.466 Da
  • Monoisotopic mass335.145630 Da
  • ChemSpider ID118427

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(1H-Indol-3-ylsulfanyl)ethyl]-1-phenyl-2-pyrrolidinimin [German] [ACD/IUPAC Name]
(2E)-N-[2-(1H-Indol-3-ylsulfanyl)ethyl]-1-phenyl-2-pyrrolidinimine [ACD/IUPAC Name]
(2E)-N-[2-(1H-Indol-3-ylsulfanyl)éthyl]-1-phényl-2-pyrrolidinimine [French] [ACD/IUPAC Name]
2-(1H-indol-3-ylsulfanyl)-N-[(2E)-1-phenylpyrrolidin-2-ylidene]ethanamine
Ethanamine, 2-(1H-indol-3-ylthio)-N-[(2E)-1-phenyl-2-pyrrolidinylidene]- [ACD/Index Name]
[2-(1H-Indol-3-ylsulfanyl)-ethyl]-(1-phenyl-pyrrolidin-2-ylidene)-amine
2-(1H-Indol-3-ylthio)-N-(1-phenyl-2-pyrrolidinylidene)ethanamine
83747-76-6 [RN]
Ethanamine, 2-(1H-indol-3-ylthio)-N-(1-phenyl-2-pyrrolidinylidene)-

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

Mcn 4130 [DBID]
Mcn-4130 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±31.8 °C
Index of Refraction: 1.667
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 23.66
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 24.59
Polar Surface Area: 57 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 275.2±7.0 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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-010  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.02686
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.5110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0457
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2081
 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):  5.79E-006 Pa (4.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.518 
       Octanol/air (Koa) model:  7.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.3109 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.081 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.587E+005
      Log Koc:  5.934 

 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 = 4.214 (BCF = 1.638e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+008  hours   (2.19E+007 days)
    Half-Life from Model Lake : 5.735E+009  hours   (2.389E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.000213        0.703        1000       
   Water     2.37            900          1000       
   Soil      43.9            1.8e+003     1000       
   Sediment  53.7            8.1e+003     0          
     Persistence Time: 3.71e+003 hr

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