ChemSpider 2D Image | METHYL SARCOSINATE | C4H9NO2

METHYL SARCOSINATE

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID75377

More details:

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

5473-12-1 [RN]
Glycine, N-methyl-, methyl ester [ACD/Index Name]
methyl (methylamino)acetate
methyl 2-(methylamino)acetate
Methyl N-methylglycinate [ACD/IUPAC Name]
METHYL SARCOSINATE
Methyl-N-methylglycinat [German] [ACD/IUPAC Name]
N-Méthylglycinate de méthyle [French] [ACD/IUPAC Name]
13515-93-0 [RN]
H-Sar-Ome
More...

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

I682U0A29D [DBID]
MFCD00597221 [DBID]
1305348 [DBID]
5473121 [DBID]
AO-181/25113008 [DBID]
NSC 29650 [DBID]
NSC29650 [DBID]
UNII:I682U0A29D [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 118.9±23.0 °C at 760 mmHg
    Vapour Pressure: 16.3±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.7±3.0 kJ/mol
    Flash Point: 25.7±22.6 °C
    Index of Refraction: 1.401
    Molar Refractivity: 26.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.33
    ACD/LogD (pH 5.5): -2.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.76
    Polar Surface Area: 38 Å2
    Polarizability: 10.3±0.5 10-24cm3
    Surface Tension: 27.2±3.0 dyne/cm
    Molar Volume: 106.9±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.63 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -4.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8326
   Biowin6 (MITI Non-Linear Model):   0.8983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0521
 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):  1.72E+003 Pa (12.9 mm Hg)
  Log Koa (Koawin est  ): 3.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-009 
       Octanol/air (Koa) model:  1.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-008 
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1751 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.686
      Log Koc:  0.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.894  days   
  Kb Half-Life at pH 7:      48.942  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      753.6  hours   (31.4 days)
    Half-Life from Model Lake :       8307  hours   (346.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.549           3.82         1000       
   Water     48.1            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 339 hr

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