ChemSpider 2D Image | sarcosylsarcosine | C6H12N2O3

sarcosylsarcosine

  • Molecular FormulaC6H12N2O3
  • Average mass160.171 Da
  • Monoisotopic mass160.084793 Da
  • ChemSpider ID5383193

More details:

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

{Methyl[(methylammonio)acetyl]amino}acetat [German] [ACD/IUPAC Name]
{Methyl[(methylammonio)acetyl]amino}acetate [ACD/IUPAC Name]
{Méthyl[2-(méthylammonio)acétyl]amino}acétate [French] [ACD/IUPAC Name]
Ethanaminium, 2-[(carboxymethyl)methylamino]-N-methyl-2-oxo-, inner salt [ACD/Index Name]
sarcosyl-l-sarcosine
sarcosylsarcosine
[38082-70-1] [RN]
[N-METHYL-2-(METHYLAMINO)ACETAMIDO]ACETIC ACID
2-[methyl-[2-(methylamino)acetyl]amino]acetic acid
38082-70-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02561165 [DBID]

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

    Density:
    Boiling Point: 318.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±6.0 kJ/mol
    Flash Point: 146.2±23.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.19
    ACD/LogD (pH 5.5): -3.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 77 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) =  -3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.56E-007 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: -3.67 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.950E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.67  (KowWin est)
  Log Kaw used:  -18.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1534  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6308
   Biowin6 (MITI Non-Linear Model):   0.7400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0899
 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):  3.41E-005 Pa (2.56E-007 mm Hg)
  Log Koa (Koawin est  ): 15.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0879 
       Octanol/air (Koa) model:  466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7291 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.818 (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:  2.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+017  hours   (1.122E+016 days)
    Half-Life from Model Lake : 2.938E+018  hours   (1.224E+017 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       3.57e-013       9.6          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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