ChemSpider 2D Image | Lisdexamfetamine | C15H25N3O

Lisdexamfetamine

  • Molecular FormulaC15H25N3O
  • Average mass263.379 Da
  • Monoisotopic mass263.199768 Da
  • ChemSpider ID9772458
  • defined stereocentres - 2 of 2 defined stereocentres


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

NRP104 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 488.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 251.8±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  1642
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6271e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -13.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3227
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0653
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 14.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  48.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0789 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.969E+004
      Log Koc:  4.294 

 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 = 0.277 (BCF = 1.894)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.149E+011  hours   (1.729E+010 days)
    Half-Life from Model Lake : 4.527E+012  hours   (1.886E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.4e-008        2.62         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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