ChemSpider 2D Image | (S)-1,2,3,4-Tetrahydro-5-methoxy-N-propyl-2-naphthalenamine | C14H21NO

(S)-1,2,3,4-Tetrahydro-5-methoxy-N-propyl-2-naphthalenamine

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID8902942

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5-Méthoxy-N-propyl-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
(2S)-5-Methoxy-N-propyl-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
(2S)-5-Methoxy-N-propyl-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(2S)-5-Methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
(S)-1,2,3,4-Tetrahydro-5-methoxy-N-propyl-2-naphthalenamine
101403-24-1 [RN]
2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-N-propyl-, (2S)- [ACD/Index Name]
(S)-1,2,3,4-tetrahydro-5-methoxy-N-propyl-2-Naphthalenamine(Rotigotine)
(S)-5-Methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
(S)-5-METHOXY-N-PROPYL-2-AMINOTETRALIN
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 346.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 143.3±17.3 °C
    Index of Refraction: 1.533
    Molar Refractivity: 67.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.27
    Polar Surface Area: 21 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 38.1±5.0 dyne/cm
    Molar Volume: 216.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000361  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  959.5
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3761.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4496
   Biowin2 (Non-Linear Model)     :   0.0813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1078
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 6.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.2714 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.545 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1164
      Log Koc:  3.066 

 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 = 1.614 (BCF = 41.11)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      251.4  hours   (10.47 days)
    Half-Life from Model Lake :       2867  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.64  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00632         0.127        1000       
   Water     19.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.453           8.1e+003     0          
     Persistence Time: 1e+003 hr

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