ChemSpider 2D Image | CHEMBRDG-BB 5569568 | C13H18N2

CHEMBRDG-BB 5569568

  • Molecular FormulaC13H18N2
  • Average mass202.295 Da
  • Monoisotopic mass202.147003 Da
  • ChemSpider ID41480

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

[2-(1H-INDOL-3-YL)ETHYL](ISOPROPYL)AMINE
[2-(1H-INDOL-3-YL)ETHYL](PROPAN-2-YL)AMINE
[2-(1H-Indol-3-yl)-ethyl]-isopropyl-amine
14121-10-9 [RN]
1H-Indole-3-ethanamine, N-(1-methylethyl)- [ACD/Index Name]
CHEMBRDG-BB 5569568
N-(2-(1H-Indol-3-yl)ethyl)propan-2-amine
N-[2-(1H-Indol-3-yl)ethyl]-2-propanamin [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-2-propanamine [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-2-propanamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00700850 [DBID]
ChemDiv2_003719 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 354.6±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.3±20.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 65.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 28 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 193.4±3.0 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) =  2.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  341.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000205 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):  2410
           log Kow used: 2.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  471.12 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.17E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.623E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.64  (KowWin est)
      Log Kaw used:  -7.675  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.315
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8597
       Biowin2 (Non-Linear Model)     :   0.8609
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7017  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1285
       Biowin6 (MITI Non-Linear Model):   0.0598
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1154
     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):  0.0273 Pa (0.000205 mm Hg)
      Log Koa (Koawin est  ): 10.315
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00011 
           Octanol/air (Koa) model:  0.00507 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00395 
           Mackay model           :  0.0087 
           Octanol/air (Koa) model:  0.289 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 293.2094 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.265 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.742E+004
          Log Koc:  4.241 
    
     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 = 1.333 (BCF = 21.54)
           log Kow used: 2.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.611E+006  hours   (6.711E+004 days)
        Half-Life from Model Lake : 1.757E+007  hours   (7.322E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.56  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.46  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       0.00381         0.876        1000       
       Water     15.4            900          1000       
       Soil      84.4            1.8e+003     1000       
       Sediment  0.165           8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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