ChemSpider 2D Image | Csn-B | C18H26O5

Csn-B

  • Molecular FormulaC18H26O5
  • Average mass322.396 Da
  • Monoisotopic mass322.178009 Da
  • ChemSpider ID8862638

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

(3,5-Dihydroxy-2-octanoylphényl)acétate d'éthyle [French] [ACD/IUPAC Name]
3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester
3,5-dihydroxy-2-(1-oxooctyl)-benzeneacetic acid, ethyl ester
321661-62-5 [RN]
Benzeneacetic acid, 3,5-dihydroxy-2-(1-oxooctyl)-, ethyl ester [ACD/Index Name]
Csn-B
CYTOSPORONE B
Ethyl (3,5-dihydroxy-2-octanoylphenyl)acetate [ACD/IUPAC Name]
Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
Ethyl-(3,5-dihydroxy-2-octanoylphenyl)acetat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      High affinity Nur77 agonist Tocris Bioscience 5459
      Naturally occurring Nur77 (NR4A1) agonist (Kd = 8.52 x 10-7 M). Induces apoptosis in gastric cancer cells in vitro. Increases blood glucose levels in fasting C57 mice and suppresses xenograft tumor gr owth. Also exhibits a potent antifibrotic effect in bleomycin-induced skin fibrosis in vivo. Tocris Bioscience 5459
      Naturally occurring Nur77 (NR4A1) agonist (Kd = 8.52 x 10-7 M). Induces apoptosis in gastric cancer cells in vitro. Increases blood glucose levels in fasting C57 mice and suppresses xenograft tumor growth. Also exhibits a potent antifibrotic effect in bleomycin-induced skin fibrosis in vivo. Tocris Bioscience 5459
      Nuclear Receptors Tocris Bioscience 5459
      Other Nuclear Receptors Tocris Bioscience 5459

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 163.4±16.4 °C
Index of Refraction: 1.530
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6615.84
ACD/KOC (pH 5.5): 18820.27
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3103.31
ACD/KOC (pH 7.4): 8828.07
Polar Surface Area: 84 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 286.2±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-008 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):  1.794
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.89 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -9.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1698
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6504
   Biowin6 (MITI Non-Linear Model):   0.6538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1699
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1285 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8132
      Log Koc:  3.910 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.322 (BCF = 210)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.123E+008  hours   (1.718E+007 days)
    Half-Life from Model Lake : 4.497E+009  hours   (1.874E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00176         1.2          1000       
   Water     12.7            360          1000       
   Soil      72.2            720          1000       
   Sediment  15.1            3.24e+003    0          
     Persistence Time: 900 hr




                    

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