ChemSpider 2D Image | MFCD00086309 | C15H18N2

MFCD00086309

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID623583

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

150462-35-4 [RN]
1H-Indole-3-methanamine, N,N-di-2-propen-1-yl- [ACD/Index Name]
3-(diallylaminomethyl)-indole
MFCD00086309
N-((1H-indol-3-yl)methyl)-N-allylprop-2-en-1-amine
N,N-diallyl-N-(1H-indol-3-ylmethyl)amine
N-Allyl-N-(1H-indol-3-ylmethyl)-2-propen-1-amin [German] [ACD/IUPAC Name]
N-Allyl-N-(1H-indol-3-ylmethyl)-2-propen-1-amine [ACD/IUPAC Name]
N-Allyl-N-(1H-indol-3-ylméthyl)-2-propén-1-amine [French] [ACD/IUPAC Name]
(1H-indol-3-ylmethyl)bis(prop-2-en-1-yl))amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003826 [DBID]
EU-0008885 [DBID]
MLS000089844 [DBID]
SMR000024462 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 354.5±27.0 °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: 168.2±23.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 9.31
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 68.98
    ACD/KOC (pH 7.4): 473.68
    Polar Surface Area: 19 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 214.7±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-006  (Modified Grain method)
    Subcooled liquid VP: 7.61E-005 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):  670.5
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -7.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.0811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1124
 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):  0.0101 Pa (7.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.00991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.6586 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.344 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.887E+004
      Log Koc:  4.689 

 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 = 1.721 (BCF = 52.56)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+006  hours   (4.39E+004 days)
    Half-Life from Model Lake : 1.149E+007  hours   (4.789E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.00534         0.699        1000       
   Water     13.5            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.421           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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