ChemSpider 2D Image | (+/-)-Rotigotine | C19H25NOS

(±)-Rotigotine

  • Molecular FormulaC19H25NOS
  • Average mass315.473 Da
  • Monoisotopic mass315.165680 Da
  • ChemSpider ID51867

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

(±)-Rotigotine
1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-
1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]- [ACD/Index Name]
5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
5QTR54Z0E1
6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol
6-{Propyl[2-(2-thiényl)éthyl]amino}-5,6,7,8-tétrahydro-1-naphtalénol [French] [ACD/IUPAC Name]
6-{Propyl[2-(2-thienyl)ethyl]amino}-5,6,7,8-tetrahydro-1-naphthalenol [ACD/IUPAC Name]
6-{Propyl[2-(2-thienyl)ethyl]amino}-5,6,7,8-tetrahydro-1-naphthalinol [German] [ACD/IUPAC Name]
6-{Propyl[2-(2-thienyl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N 0437 [DBID]
N 0923 [DBID]
N 0924 [DBID]
N-0437 [DBID]
N-0923 [DBID]
N-0924 [DBID]
N8FO6Z42IR [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 238.1±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 94.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 10.81
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 86.32
    ACD/KOC (pH 7.4): 347.70
    Polar Surface Area: 52 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 272.4±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-007 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):  9.65
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6719
   Biowin2 (Non-Linear Model)     :   0.2584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0790  (months      )
   Biowin4 (Primary Survey Model) :   2.9387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1840
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1782
 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):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  54.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5528 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.554E+005
      Log Koc:  5.980 

 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 = 3.449 (BCF = 2813)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+007  hours   (1.605E+006 days)
    Half-Life from Model Lake : 4.202E+008  hours   (1.751E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.000422        1.05         1000       
   Water     4.55            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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