ChemSpider 2D Image | cholylsarcosine | C27H45NO6

cholylsarcosine

  • Molecular FormulaC27H45NO6
  • Average mass479.649 Da
  • Monoisotopic mass479.324677 Da
  • ChemSpider ID9837721

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

93790-70-6 [RN]
cholylsarcosine
Glycine, N-methyl-N-((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)-
Glycine, N-methyl-N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
N-Methyl-N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-Methyl-N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine [ACD/IUPAC Name]
N-Méthyl-N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine [French] [ACD/IUPAC Name]
2-[methyl-[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]acetic acid2-[methyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid
2-[methyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

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

IUB3L95RAQ [DBID]
UNII:IUB3L95RAQ [DBID]
UNII-IUB3L95RAQ [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±6.0 kJ/mol
Flash Point: 353.5±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 398.7±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-019  (Modified Grain method)
    Subcooled liquid VP: 5.5E-016 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):  5.603
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12023 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 :   7.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -15.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9104
   Biowin2 (Non-Linear Model)     :   0.3633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7458
 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):  7.33E-014 Pa (5.5E-016 mm Hg)
  Log Koa (Koawin est  ): 18.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+007 
       Octanol/air (Koa) model:  3.33E+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 =  83.2914 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 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    :  1670
      Log Koc:  3.223 

 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: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+014  hours   (7.095E+012 days)
    Half-Life from Model Lake : 1.858E+015  hours   (7.74E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0737          3.08         1000       
   Water     18.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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