ChemSpider 2D Image | TVP1022 | C12H13N

TVP1022

  • Molecular FormulaC12H13N
  • Average mass171.238 Da
  • Monoisotopic mass171.104797 Da
  • ChemSpider ID4451301

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine
(1S)-N-(2-Propin-1-yl)-1-indanamin [German] [ACD/IUPAC Name]
(1S)-N-(2-Propyn-1-yl)-1-indanamine [ACD/IUPAC Name]
(1S)-N-(2-Propyn-1-yl)-1-indanamine [French] [ACD/IUPAC Name]
(1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
(1S)-N-(Prop-2-yn-1-yl)indan-1-amine
(S)-2,3-Dihydro-N-methyl-N-2-propynyl-1H-inden-1-amine
(S)-Rasagiline
185517-74-2 [RN]
1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1S)- [ACD/Index Name]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 146.8±20.0 °C
Index of Refraction: 1.577
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 18.41
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 32.73
ACD/KOC (pH 7.4): 387.80
Polar Surface Area: 12 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 162.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00365  (Modified Grain method)
    Subcooled liquid VP: 0.00884 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):  3733
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  798.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -5.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8745
   Biowin2 (Non-Linear Model)     :   0.9059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2725
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4489
 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):  1.18 Pa (0.00884 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-006 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-005 
       Mackay model           :  0.000204 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3589 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 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): 0.000148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6110
      Log Koc:  3.786 

 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 = 1.301 (BCF = 19.98)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4055  hours   (169 days)
    Half-Life from Model Lake : 4.435E+004  hours   (1848 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.248           2.56         1000       
   Water     26.3            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 461 hr

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