ChemSpider 2D Image | MFCD00463574 | C12H18N2

MFCD00463574

  • Molecular FormulaC12H18N2
  • Average mass190.285 Da
  • Monoisotopic mass190.147003 Da
  • ChemSpider ID650810

More details:

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

[2-(2,3-Dihydro-indol-1-yl)-ethyl]-dimethyl-amine
1H-Indole-1-ethanamine, 2,3-dihydro-N,N-dimethyl- [ACD/Index Name]
2-(2,3-Dihydro-1H-indol-1-yl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-(2,3-dihydroindol-1-yl)-N,N-dimethylethanamine
MFCD00463574
[2-(2,3-dihydro-1H-indol-1-yl)ethyl]dimethylamine
87482-07-3 [RN]
CHEMBL422471
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02077966 [DBID]
CBDivE_015848 [DBID]
ChemDiv2_000952 [DBID]
EU-0011905 [DBID]
MLS000523656 [DBID]
SMR000122729 [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: 293.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 123.4±10.4 °C
    Index of Refraction: 1.550
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.46
    ACD/KOC (pH 7.4): 17.15
    Polar Surface Area: 6 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 187.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00277  (Modified Grain method)
    Subcooled liquid VP: 0.0074 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):  5390
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9251.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3011
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1942  (months      )
   Biowin4 (Primary Survey Model) :   2.9287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0729
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0443
 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):  0.987 Pa (0.0074 mm Hg)
  Log Koa (Koawin est  ): 8.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  4.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.00349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.0207 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.900 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.4
      Log Koc:  2.826 

 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 = 1.073 (BCF = 11.83)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.948E+004  hours   (1228 days)
    Half-Life from Model Lake : 3.217E+005  hours   (1.34E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0304          0.93         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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