ChemSpider 2D Image | Manifaxine | C12H15F2NO2

Manifaxine

  • Molecular FormulaC12H15F2NO2
  • Average mass243.250 Da
  • Monoisotopic mass243.107086 Da
  • ChemSpider ID54816
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3S,5R)-2-(3,5-Difluorophenyl)-3,5-dimethyl-2-morpholinol [ACD/IUPAC Name]
(2S,3S,5R)-2-(3,5-Difluorophényl)-3,5-diméthyl-2-morpholinol [French] [ACD/IUPAC Name]
(2s,3s,5r)-2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-ol
(2S,3S,5R)-2-(3,5-Difluoro-phenyl)-3,5-dimethyl-morpholin-2-ol
(2S,3S,5R)-2-(3,5-Difluorphenyl)-3,5-dimethyl-2-morpholinol [German] [ACD/IUPAC Name]
135306-39-7 [RN]
2-Morpholinol, 2-(3,5-difluorophenyl)-3,5-dimethyl-, (2S,3S,5R)- [ACD/Index Name]
8088
GW-320,659
J8IE53G2IV
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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: 354.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 168.3±27.9 °C
Index of Refraction: 1.495
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 93.82
Polar Surface Area: 41 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 201.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-005 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):  841.2
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0213e+005 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 :   8.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3657
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6514  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1957
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0647
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 13.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  6.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5167 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.06
      Log Koc:  1.800 

 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 = 1.549 (BCF = 35.39)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+009  hours   (4.709E+007 days)
    Half-Life from Model Lake : 1.233E+010  hours   (5.137E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       1.81e-006       1.26         1000       
   Water     7.41            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.171           3.89e+004    0          
     Persistence Time: 6.24e+003 hr




                    

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