ChemSpider 2D Image | O-Methyl-D-serine | C4H9NO3

O-Methyl-D-serine

  • Molecular FormulaC4H9NO3
  • Average mass119.119 Da
  • Monoisotopic mass119.058243 Da
  • ChemSpider ID79613

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-2-Amino-3-methoxylpropanoic acid
(r)-2-amino-3-methoxylpropanoicacid
86118-11-8 [RN]
D-Serine, O-methyl- [ACD/Index Name]
O-Methyl-D-serin [German] [ACD/IUPAC Name]
O-Methyl-D-serine [ACD/IUPAC Name]
O-Méthyl-D-sérine [French] [ACD/IUPAC Name]
(2R)-2-amino-3-methoxypropanoic acid
(2R)-2-AMMONIO-3-METHOXYPROPANOATE
(2R)-2-azaniumyl-3-methoxypropanoate
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 260.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±6.0 kJ/mol
    Flash Point: 111.4±24.6 °C
    Index of Refraction: 1.462
    Molar Refractivity: 27.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -2.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 99.6±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) =  -3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000362 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):  1e+006
       log Kow used: -3.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.35e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  535000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.357E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.76  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5700
   Biowin2 (Non-Linear Model)     :   0.4111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3163  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.5446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7235
 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):  0.0483 Pa (0.000362 mm Hg)
  Log Koa (Koawin est  ): 5.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-005 
       Octanol/air (Koa) model:  5.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00224 
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  4.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7177 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.651E+007  hours   (1.521E+006 days)
    Half-Life from Model Lake : 3.983E+008  hours   (1.66E+007 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       0.000618        3.35         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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