ChemSpider 2D Image | UNII:DPF682Q08V | C13H17N

UNII:DPF682Q08V

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID5007

More details:






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

(±)-selegiline
(rac)-selegiline
1,N-Dimethyl-N-propargyl-2-phenylethylamine
14611-51-9 [RN]
2323-36-6 [RN]
benzeneethanamine, N,a-dimethyl-N-2-propyn-1-yl-
Benzeneethanamine, N,α-dimethyl-N-2-propyn-1-yl- [ACD/Index Name]
N,α-Dimethyl-N-2-propynylbenzeneethanamine
N,α-Dimethyl-N-2-propynylphenethylamine
N-Methyl-N-(1-phenyl-2-propanyl)-2-propin-1-amin [German] [ACD/IUPAC Name]
More...

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

YK7HY2RY1W [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1373 (estimated with error: 83) NIST Spectra mainlib_120386, mainlib_247283, replib_335163, replib_71695, replib_226972
    • Retention Index (Normal Alkane):

      1426.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 80 C; End T: 280 C; End time: 1 min; Start time: 2 min; CAS no: 14611519; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Valentine, J.L.; Middleton, R., GC-MS identification of sympathomimetic amine drugs in urine: rapid methodology applicable for emergency clinical toxicology, J. Anal. Toxicol., 24, 2000, 211-222.) NIST Spectra nist ri
      1422.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 13 K/min; Start T: 85 C; End T: 250 C; Start time: 0.5 min; CAS no: 14611519; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meatherall, R., Rapid GC-MS confirmation of urinary amphetamine and methamphetamine as their propylchloroformate derivatives, J. Anal. Toxicol., 19, 1995, 316-322.) NIST Spectra nist ri
      1459.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 14611519; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      1434.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 14611519; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 108.4±19.5 °C
Index of Refraction: 1.529
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.79
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 38.76
ACD/KOC (pH 7.4): 374.00
Polar Surface Area: 3 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 196.2±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) =  2.64
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0158 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):  1724
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.6231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9185
 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):  2.11 Pa (0.0158 mm Hg)
  Log Koa (Koawin est  ): 7.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  4.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-005 
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3038 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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): 8.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6804
      Log Koc:  3.833 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      710.5  hours   (29.6 days)
    Half-Life from Model Lake :       7865  hours   (327.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.98  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           2.31         1000       
   Water     20.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.367           8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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