ChemSpider 2D Image | SCH-50911 | C8H15NO3

SCH-50911

  • Molecular FormulaC8H15NO3
  • Average mass173.210 Da
  • Monoisotopic mass173.105194 Da
  • ChemSpider ID4470917
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-(+)-5,5-Dimethyl-2-morpholineacetic acid
(2S)-5,5-dimethyl-2-morpholineacetic acid
(S)-(5,5-DIMETHYL-MORPHOLIN-2-YL)-ACETIC ACID
(S)-2-(5,5-Dimethylmorpholin-2-yl)acetic acid
[(2S)-5,5-Dimethyl-2-morpholinyl]acetic acid [ACD/IUPAC Name]
[(2S)-5,5-Dimethyl-2-morpholinyl]essigsäure [German] [ACD/IUPAC Name]
[(2S)-5,5-Dimethylmorpholin-2-yl]acetic acid
160415-07-6 [RN]
2-Morpholineacetic acid, 5,5-dimethyl-, (2S)- [ACD/Index Name]
Acide [(2S)-5,5-diméthyl-2-morpholinyl]acétique [French] [ACD/IUPAC Name]
More...

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

KBio2_002244 [DBID]
KBio2_004812 [DBID]
KBio2_007380 [DBID]
KBioSS_002245 [DBID]
SCH 50911 [DBID]
Spectrum_001764 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      A selective, competitive and orally active GABAB antagonist. Displays an IC50 of 1.1 ?M at GABAB, approximately 60 times that of CGP 35348 (Cat. No. 1245) and no binding affinity for GABAA at concentr ations up to 100 ?M. Tocris Bioscience 0984
      Selective, competitive, orally active GABAB antagonist Tocris Bioscience 0984

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.0±6.0 kJ/mol
Flash Point: 138.6±20.9 °C
Index of Refraction: 1.444
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 164.1±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) =  -3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  6.834e+005
       log Kow used: -3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.671E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.67  (KowWin est)
  Log Kaw used:  -10.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3603
   Biowin2 (Non-Linear Model)     :   0.0547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9846  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5825
   Biowin6 (MITI Non-Linear Model):   0.3726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2749
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0028 Pa (2.1E-005 mm Hg)
  Log Koa (Koawin est  ): 6.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  6.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0373 
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  5.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3117 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.892E+008  hours   (1.622E+007 days)
    Half-Life from Model Lake : 4.245E+009  hours   (1.769E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.08e-005       2.56         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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