ChemSpider 2D Image | Creatinine | C4H7N3O

Creatinine

  • Molecular FormulaC4H7N3O
  • Average mass113.118 Da
  • Monoisotopic mass113.058914 Da
  • ChemSpider ID568

More details:



Featured data source



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

Creatinine [Wiki] [NF]
200-466-7 [EINECS]
2-Amino-1-methyl-1,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
2-Amino-1-methyl-1,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
2-Amino-1-méthyl-1,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
2-Amino-1-methyl-1,5-dihydroimidazol-4-one
2-Amino-1-methyl-2-imidazolin-4-one
2-amino-1-methylimidazolin-4-one
2-imino-1-methylimidazolidin-4-one
2-Imino-N-methylhydantoin
More...

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

AYI8EX34EU [DBID]
AI3-15321 [DBID]
AIDS166904 [DBID]
AIDS-166904 [DBID]
AO-840/40806907 [DBID]
BB_NC-0783 [DBID]
bmse000155 [DBID]
BSPBio_003334 [DBID]
C00791 [DBID]
C3488_SIGMA [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37-60 Alfa Aesar B23097
      36/37/38 Alfa Aesar B23097
      Avoid breathing dust. Oxford University Chemical Safety Data (No longer updated) More details
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23097
      H315-H319-H335 Alfa Aesar B23097
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23097
      Warning Alfa Aesar B23097
    • Target Organs:

      Others TargetMol T0496
    • Chemical Class:

      A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. ChEBI CHEBI:16737
      alkaloid Microsource [01600300]
    • Drug Status:

      undetermined activity Microsource [01600300]
    • Compound Source:

      metabolite in muscle and urine; renal metabolite Microsource [01600300]
    • Bio Activity:

      Creatinine(NSC13123) is a break-down product of creatine phosphate in muscle, and is usually produced at a fairly constant rate by the body. MedChem Express
      Creatinine(NSC13123) is a break-down product of creatine phosphate in muscle, and is usually produced at a fairly constant rate by the body.; Target: Others; Creatinine is a breakdown product of creatine phosphate in muscle, and is usually produced at a fairly constant rate by the body (depending on muscle mass). MedChem Express HY-B0504
      Creatinine(NSC13123) is a break-down product of creatine phosphate in muscle, and is usually produced at a fairly constant rate by the body.;Target: Creatinine is a breakdown product of creatine phosphate in muscle, and is usually produced at a fairly constant rate by the body (depending on muscle mass). Creatine is synthesized primarily in the liver from the methylation of glycocyamine (guanidino acetate, synthesized in the kidney from the amino acids arginine and glycine) by S-adenosyl methionine. It is then transported through blood to the other organs, muscle, and brain, where, through phosphorylation, it becomes the high-energy compound phosphocreatine. During the reaction, creatine and phosphocreatine are catalyzed by creatine kinase, and a spontaneous conversion to creatinine may occur [1]. Creatinine levels in blood and urine may be used to calculate the creatinine clearance (CrCl), which reflects the glomerular filtration rate (GFR), an important clinical index of re MedChem Express HY-B0504
      Others MedChem Express HY-B0504
      Others TargetMol T0496
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 184.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.9±6.0 kJ/mol
Flash Point: 65.3±22.6 °C
Index of Refraction: 1.651
Molar Refractivity: 28.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 76.8±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00575  (Modified Grain method)
    Subcooled liquid VP: 0.0201 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: -1.77 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -10.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3957
   Biowin6 (MITI Non-Linear Model):   0.3813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6365
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 8.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  4.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  0.00336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4342 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.9
      Log Koc:  2.093 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+008  hours   (1.072E+007 days)
    Half-Life from Model Lake : 2.807E+009  hours   (1.17E+008 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       5.7e-005        2.78         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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