ChemSpider 2D Image | CREATINE METHYL ESTER | C5H11N3O2

CREATINE METHYL ESTER

  • Molecular FormulaC5H11N3O2
  • Average mass145.160 Da
  • Monoisotopic mass145.085129 Da
  • ChemSpider ID9861656

More details:






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

CREATINE METHYL ESTER
Glycine, N-[(E)-aminoiminomethyl]-N-methyl-, methyl ester [ACD/Index Name]
Methyl N-carbamimidoyl-N-methylglycinate [ACD/IUPAC Name]
Methyl-N-carbamimidoyl-N-methylglycinat [German] [ACD/IUPAC Name]
N-Carbamimidoyl-N-méthylglycinate de méthyle [French] [ACD/IUPAC Name]
341553-87-5 [RN]
Glycine, N-(aminoiminomethyl)-N-methyl-, methyl ester (9CI)
methyl 2-(1-methylguanidino)acetate
METHYL 2-(N-METHYLCARBAMIMIDAMIDO)ACETATE
MFCD19203737

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

Density: 1.2±0.1 g/cm3
Boiling Point: 209.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 80.5±27.9 °C
Index of Refraction: 1.503
Molar Refractivity: 35.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 119.3±7.0 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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.024  (Modified Grain method)
    Subcooled liquid VP: 0.0419 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: -1.41 (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 :   5.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.584E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -9.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8673  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6743
   Biowin6 (MITI Non-Linear Model):   0.7772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  5.59 Pa (0.0419 mm Hg)
  Log Koa (Koawin est  ): 8.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  4.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  0.00348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1751 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.79
      Log Koc:  1.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+008  hours   (5.494E+006 days)
    Half-Life from Model Lake : 1.438E+009  hours   (5.993E+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       0.000126        2.82         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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