ChemSpider 2D Image | Dexpramipexole | C10H17N3S

Dexpramipexole

  • Molecular FormulaC10H17N3S
  • Average mass211.327 Da
  • Monoisotopic mass211.114319 Da
  • ChemSpider ID54002
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Pramipexole
(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
(6R)-N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2,6-diamin [German] [ACD/IUPAC Name]
(6R)-N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine [ACD/IUPAC Name]
(6R)-N6-Propyl-4,5,6,7-tétrahydro-1,3-benzothiazole-2,6-diamine [French] [ACD/IUPAC Name]
(R)-N*6*-Propyl-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine
(R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6R)- [ACD/Index Name]
Dexpramipexol [Spanish] [INN]
Dexpramipexole [INN] [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 378.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.4±27.9 °C
Index of Refraction: 1.583
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 79 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 180.5±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000354 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):  781.2
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -9.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.7536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2876
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6652
 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):  0.0472 Pa (0.000354 mm Hg)
  Log Koa (Koawin est  ): 11.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  0.0728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00229 
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7066 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4418
      Log Koc:  3.645 

 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 = 0.824 (BCF = 6.661)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+008  hours   (4.5E+006 days)
    Half-Life from Model Lake : 1.178E+009  hours   (4.91E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000152        0.973        1000       
   Water     23              360          1000       
   Soil      76.9            720          1000       
   Sediment  0.0796          3.24e+003    0          
     Persistence Time: 707 hr




                    

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