ChemSpider 2D Image | (2S,3R)-2-(Methylammonio)-3-[(2-methyl-2-propanyl)oxy]butanoate | C9H19NO3

(2S,3R)-2-(Methylammonio)-3-[(2-methyl-2-propanyl)oxy]butanoate

  • Molecular FormulaC9H19NO3
  • Average mass189.252 Da
  • Monoisotopic mass189.136490 Da
  • ChemSpider ID5373965

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-(Methylammonio)-3-[(2-methyl-2-propanyl)oxy]butanoat [German] [ACD/IUPAC Name]
(2S,3R)-2-(Methylammonio)-3-[(2-methyl-2-propanyl)oxy]butanoate [ACD/IUPAC Name]
(2S,3R)-2-(Méthylammonio)-3-[(2-méthyl-2-propanyl)oxy]butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 1-carboxy-2-(1,1-dimethylethoxy)-N-methyl-, inner salt, (1S,2R)- [ACD/Index Name]
(2S,3R)-2-(methylazaniumyl)-3-[(2-methylpropan-2-yl)oxy]butanoate
(2S,3R)-3-(tert-Butoxy)-2-(methylamino)butanoic acid
[42417-72-1] [RN]
42417-72-1 [RN]
H-(Me)Thr(t-Bu)-OH
H-MeThr(tBu)-OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02389803 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 266.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±6.0 kJ/mol
    Flash Point: 115.0±24.6 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  8222
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0686e+005 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 :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3527
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1209
 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):  0.00891 Pa (6.68E-005 mm Hg)
  Log Koa (Koawin est  ): 6.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  1.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.000125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5797 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.769E+006  hours   (2.82E+005 days)
    Half-Life from Model Lake : 7.384E+007  hours   (3.077E+006 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       0.00283         2.63         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 576 hr

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