ChemSpider 2D Image | 4-PHOSPHOPANTOTHENOYLCYSTEINE | C12H23N2O9PS

4-PHOSPHOPANTOTHENOYLCYSTEINE

  • Molecular FormulaC12H23N2O9PS
  • Average mass402.358 Da
  • Monoisotopic mass402.086182 Da
  • ChemSpider ID389278
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-PHOSPHOPANTOTHENOYLCYSTEINE
7196-09-0 [RN]
L-Cysteine, N-[(2R)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-β-alanyl- [ACD/Index Name]
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl-L-cystein [German] [ACD/IUPAC Name]
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanyl-L-cysteine [ACD/IUPAC Name]
N-[(2R)-2-Hydroxy-3,3-diméthyl-4-(phosphonooxy)butanoyl]-β-alanyl-L-cystéine [French] [ACD/IUPAC Name]
N-[(R)-4-phosphopantothenoyl]-L-cysteine
(R)-4'-phospho-N-pantothenoyl-L-cysteine
(R)-N-[N-[2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-b-alanyl]-L-Cysteine
(R)-N-[N-[2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-β-alanyl]-L-Cysteine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04352 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -6.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 231 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 271.0±3.0 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) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  4.611e+004
       log Kow used: -2.93 (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:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.93  (KowWin est)
  Log Kaw used:  -25.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0238
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2754
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7012
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 22.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.66E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6838 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.561E+004
      Log Koc:  4.933 

 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: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.085E+023  hours   (2.535E+022 days)
    Half-Life from Model Lake : 6.638E+024  hours   (2.766E+023 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       2.68e-016       2.41         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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