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ChemSpider 2D Image | MFCD00454940 | C13H18N2

MFCD00454940

  • Molecular FormulaC13H18N2
  • Average mass202.295 Da
  • Monoisotopic mass202.147003 Da
  • ChemSpider ID36071

More details:






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

1H-Indole-3-methanamine, N,N-diethyl- [ACD/Index Name]
Diethyl-(1H-indol-3-ylmethyl)-amine
MFCD00454940
N-Ethyl-N-(1H-indol-3-ylmethyl)ethanamin [German] [ACD/IUPAC Name]
N-Ethyl-N-(1H-indol-3-ylmethyl)ethanamine [ACD/IUPAC Name]
N-Éthyl-N-(1H-indol-3-ylméthyl)éthanamine [French] [ACD/IUPAC Name]
3-((Diethylamino)methyl)indole
46397-90-4 [RN]
5-22-10-00026 [Beilstein]
diethyl(1H-indol-3-ylmethyl)amine
More...

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

BAS 00388277 [DBID]
BRN 0160404 [DBID]
CBDivE_008530 [DBID]
MLS000104622 [DBID]
NSC331211 [DBID]
SMR000054555 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 324.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.0±20.9 °C
Index of Refraction: 1.602
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.31
Polar Surface Area: 19 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 191.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000248 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):  3617
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.150E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4460
   Biowin2 (Non-Linear Model)     :   0.1104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1105
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8304
 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):  0.0331 Pa (0.000248 mm Hg)
  Log Koa (Koawin est  ): 9.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-005 
       Octanol/air (Koa) model:  0.00189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00327 
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.3932 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.437E+004
      Log Koc:  4.157 

 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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.751E+005  hours   (4.063E+004 days)
    Half-Life from Model Lake : 1.064E+007  hours   (4.432E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00621         0.878        1000       
   Water     17.7            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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