ChemSpider 2D Image | Chlorogenin | C27H44O4

Chlorogenin

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID16735736

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(25R)-5a-Spirostan-3b,6a-diol
(3b,5a,6a,25R)-Spirostan-3,6-diol
(3β,5α,6α,25R)-Spirostan-3,6-diol [German] [ACD/IUPAC Name]
(3β,5α,6α,25R)-Spirostan-3,6-diol [ACD/IUPAC Name]
(3β,5α,6α,25R)-Spirostan-3,6-diol [French] [ACD/IUPAC Name]
562-34-5 [RN]
5α-Spirostan-3β,6α-diol, (25R)-
Chlorogenin
Spirostan-3,6-diol, (3β,5α,6α,25R)- [ACD/Index Name]
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
More...

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

K8Z178V1DG [DBID]
UNII:K8Z178V1DG [DBID]
UNII-K8Z178V1DG [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: 550.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 286.7±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1076.70
ACD/KOC (pH 5.5): 5151.96
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1076.70
ACD/KOC (pH 7.4): 5151.96
Polar Surface Area: 59 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 372.2±5.0 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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-013  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  0.05778
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3875
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9093  (months      )
   Biowin4 (Primary Survey Model) :   3.0026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2764
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5395
 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):  6.97E-009 Pa (5.23E-011 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  430 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9682 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 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    :  725.5
      Log Koc:  2.861 

 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 = 3.376 (BCF = 2377)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+007  hours   (9.029E+005 days)
    Half-Life from Model Lake : 2.364E+008  hours   (9.85E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.048           3.25         1000       
   Water     6.54            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  36.9            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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