ChemSpider 2D Image | Phosphocreatine | C4H10N3O5P

Phosphocreatine

  • Molecular FormulaC4H10N3O5P
  • Average mass211.113 Da
  • Monoisotopic mass211.035812 Da
  • ChemSpider ID567

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

(N-Methyl-N'-phosphonocarbamimidamido)acetic acid
(N-Methyl-N'-phosphonocarbamimidamido)essigsäure [German]
200-643-9 [EINECS]
67-07-2 [RN]
Acide (N-méthyl-N'-phosphonocarbamimidamido)acétique
Creatine phosphate
creatine-phosphate
Creatinephosphoric Acid
Glycine, N-(imino(phosphonoamino)methyl)-N-methyl-
Glycine, N-[imino(phosphonoamino)methyl]-N-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C02305 [DBID]
CHEBI:17287 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 449.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±6.0 kJ/mol
Flash Point: 225.4±29.3 °C
Index of Refraction: 1.627
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -7.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 98.3±7.0 dyne/cm
Molar Volume: 115.3±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) =  -5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 9.67E-009 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: -5.63 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.084E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.63  (KowWin est)
  Log Kaw used:  -20.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7197
   Biowin2 (Non-Linear Model)     :   0.6579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0972  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  1.29E-006 Pa (9.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5794 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.78
      Log Koc:  1.967 

 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: -5.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+019  hours   (4.739E+017 days)
    Half-Life from Model Lake : 1.241E+020  hours   (5.17E+018 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       1.59e-013       2.69         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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