ChemSpider 2D Image | TVP1022 | C13H15N

TVP1022

  • Molecular FormulaC13H15N
  • Average mass185.265 Da
  • Monoisotopic mass185.120453 Da
  • ChemSpider ID20119220

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-N-Methyl-N-(2-propin-1-yl)-1-indanamin [German] [ACD/IUPAC Name]
(1S)-N-Methyl-N-(2-propyn-1-yl)-1-indanamine [ACD/IUPAC Name]
(1S)-N-Méthyl-N-(2-propyn-1-yl)-1-indanamine [French] [ACD/IUPAC Name]
(1S)-N-Methyl-N-(2-propynyl)-2,3-dihydro-1H-inden-1-amine
(S)-N-methyl-N-2-propynyl-1-indanamine
185517-74-2 [RN]
1H-Inden-1-amine, 2,3-dihydro-N-methyl-N-2-propyn-1-yl-, (1S)- [ACD/Index Name]
MFCD07367856 [MDL number]
N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE
TVP1022
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 299.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 123.2±20.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 58.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 9.37
    ACD/KOC (pH 5.5): 95.21
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 69.68
    ACD/KOC (pH 7.4): 708.42
    Polar Surface Area: 3 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 43.3±5.0 dyne/cm
    Molar Volume: 178.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00353  (Modified Grain method)
    Subcooled liquid VP: 0.0081 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):  2107
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.084E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -4.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5088
   Biowin2 (Non-Linear Model)     :   0.2196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  1.08 Pa (0.0081 mm Hg)
  Log Koa (Koawin est  ): 7.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  9.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  0.000744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6237 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7590
      Log Koc:  3.880 

 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 = 1.463 (BCF = 29.06)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1917  hours   (79.88 days)
    Half-Life from Model Lake : 2.103E+004  hours   (876.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.39  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           2.45         1000       
   Water     20.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1e+003 hr

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