ChemSpider 2D Image | CHEMBRDG-BB 5530209 | C18H20N2S

CHEMBRDG-BB 5530209

  • Molecular FormulaC18H20N2S
  • Average mass296.430 Da
  • Monoisotopic mass296.134705 Da
  • ChemSpider ID1549577

More details:

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

1H-Indole-3-ethanamine, N-[[4-(methylthio)phenyl]methyl]- [ACD/Index Name]
2-(1H-Indol-3-yl)-N-(4-(methylthio)benzyl)ethanamine
2-(1H-Indol-3-yl)-N-[4-(methylsulfanyl)benzyl]ethanamin [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-[4-(methylsulfanyl)benzyl]ethanamine [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-[4-(méthylsulfanyl)benzyl]éthanamine [French] [ACD/IUPAC Name]
355382-72-8 [RN]
CHEMBRDG-BB 5530209
[2-(1H-INDOL-3-YL)ETHYL]({[4-(METHYLSULFANYL)PHENYL]METHYL})AMINE
[2-(1H-Indol-3-yl)-ethyl]-(4-methylsulfanyl-benzyl)-amine
2-(1H-indol-3-yl)-N-[4-(methylthio)benzyl]ethanamine
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.7±25.9 °C
Index of Refraction: 1.666
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 6.49
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 9.91
ACD/KOC (pH 7.4): 40.60
Polar Surface Area: 53 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 250.4±5.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.73E-007 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):  46.48
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.6192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1241
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0282
 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):  4.97E-005 Pa (3.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0603 
       Octanol/air (Koa) model:  95.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.8950 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.679 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.691E+005
      Log Koc:  5.886 

 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 = 2.411 (BCF = 257.8)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+009  hours   (6.087E+007 days)
    Half-Life from Model Lake : 1.594E+010  hours   (6.641E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.93e-005       0.856        1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement