ChemSpider 2D Image | N-[(3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycine | C27H45NO5

N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycine

  • Molecular FormulaC27H45NO5
  • Average mass463.650 Da
  • Monoisotopic mass463.329773 Da
  • ChemSpider ID128699
  • defined stereocentres - 7 of 10 defined stereocentres


More details:






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

Glycine, N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-N-methyl- [ACD/Index Name]
N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycin [German] [ACD/IUPAC Name]
N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycine [ACD/IUPAC Name]
N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-méthylglycine [French] [ACD/IUPAC Name]
88446-87-1 [RN]
Glycine, N-((3-α,5-β,7-β)-3,7-dihydroxy-24-oxocholan-24-yl)-N-methyl-
N-((3-α,5-β,7-β)-3,7-Dihydroxy-24-oxocholan-24-yl)-N-methylglycine
Sarcoursodeoxycholic acid
Ursodeoxycholylsarcosine

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

BRN 5646883 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 332.7±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 7.78
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 401.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-016  (Modified Grain method)
    Subcooled liquid VP: 3.92E-014 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):  0.3439
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.1897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4422
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0381
 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):  5.23E-012 Pa (3.92E-014 mm Hg)
  Log Koa (Koawin est  ): 18.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+005 
       Octanol/air (Koa) model:  4.22E+005 
   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 =  74.2918 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 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    :  997.7
      Log Koc:  2.999 

 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: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.12E+012  hours   (2.55E+011 days)
    Half-Life from Model Lake : 6.676E+013  hours   (2.782E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0388          3.46         1000       
   Water     12.3            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  4.23            8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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