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ChemSpider 2D Image | Radafaxine | C13H18ClNO2

Radafaxine

  • Molecular FormulaC13H18ClNO2
  • Average mass255.740 Da
  • Monoisotopic mass255.102600 Da
  • ChemSpider ID7970823
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(+)-(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol [ACD/IUPAC Name]
(2S,3S)-2-(3-Chlorophényl)-3,5,5-triméthyl-2-morpholinol [French] [ACD/IUPAC Name]
(2s,3s)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
(2S,3S)-2-(3-Chlorphenyl)-3,5,5-trimethyl-2-morpholinol [German] [ACD/IUPAC Name]
(S,S)-Hydroxy Bupropion
106083-71-0 [RN]
2-Morpholinol, 2-(3-chlorophenyl)-3,5,5-trimethyl-, (2S,3S)- [ACD/Index Name]
8511
GW-353,162
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 187.6±27.9 °C
Index of Refraction: 1.523
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.45
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 13.25
ACD/KOC (pH 7.4): 162.58
Polar Surface Area: 41 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 223.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-007  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  441.2
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1180
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0189  (months      )
   Biowin4 (Primary Survey Model) :   3.0401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1937
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0156
 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):  0.000612 Pa (4.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0049 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.8185 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.14
      Log Koc:  1.757 

 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 = 1.739 (BCF = 54.86)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+009  hours   (6.692E+007 days)
    Half-Life from Model Lake : 1.752E+010  hours   (7.3E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       3.48e-006       1.88         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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