ChemSpider 2D Image | Creatine | C4H9N3O2

Creatine

  • Molecular FormulaC4H9N3O2
  • Average mass131.133 Da
  • Monoisotopic mass131.069473 Da
  • ChemSpider ID566

More details:






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

((amino(imino)methyl)(methyl)amino)acetic acid
(a-Methylguanido)acetic Acid
(N-Methylcarbamimidamido)essigsäure [German]
(α-methylguanido)acetic acid
[[Amino(imino)methyl](methyl)amino]acetic acid
2-(N-methylcarbamimidamido)acetic acid
200-306-6 [EINECS]
57-00-1 [RN]
Acide (N-méthylcarbamimidamido)acétique [French]
More...

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

MFCD00004282 [DBID]
μ72812GK0 [DBID]
291196_ALDRICH [DBID]
AI3-15320 [DBID]
bmse000078 [DBID]
C00300 [DBID]
C0780_SIGMA [DBID]
CHEBI:16919 [DBID]
MFCD00071582 [DBID]
NSC 8752 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 271.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 118.1±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 30.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 94.7±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) =  -3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    MP  (exp database):  255 dec deg C
    Subcooled liquid VP: 0.00357 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: -3.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.33e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  13300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.72  (KowWin est)
  Log Kaw used:  -12.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2740  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5530
   Biowin6 (MITI Non-Linear Model):   0.5802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 8.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  6.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.00545 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2994 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.325
      Log Koc:  0.522 

 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: -3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.015E+010  hours   (1.673E+009 days)
    Half-Life from Model Lake :  4.38E+011  hours   (1.825E+010 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       5.99e-007       2.69         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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