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Search term: 4470554 (Found by CSID)
ChemSpider 2D Image | BAYu9773 | C27H36O5S

BAYu9773

  • Molecular FormulaC27H36O5S
  • Average mass472.637 Da
  • Monoisotopic mass472.228333 Da
  • ChemSpider ID4470554

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

134733-55-4 [RN]
154978-38-8 [RN]
4-{[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadecatetraen-5-yl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadecatetraen-5-yl]sulfanyl}benzoic acid [ACD/IUPAC Name]
4-{[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
6(R)-(4-Carboxyphenylthio)-5(S)-hydroxy-7(E),9(E),11(E),14(Z)-eicosatetraenoic acid
Acide 4-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxy-6,8,10,13-nonadécatétraén-5-yl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Bay u9773
BAY-u 9773
BAYu9773
More...

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

B9680_SIGMA [DBID]
BRL 49653 | [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A dicarboxylic acid that is that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 4S and a (4-carboxyphenyl)sulfanediyl group at 5R. It is a dual cysteinyl leukotriene receptor antagonist that acts at the CysLT1 and CysLT2 receptors (IC50 = 0.44 and 0.30 muM, respectively). ChEBI CHEBI:167654

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3138
      Cysteinyl leukotriene receptor antagonist with equal affinity at both CysLT1 and CysLT2 receptors (pKB values are 6.8 and 6.5 respectively). Competitive antagonist of LTC4- and LTE4-induced contractio ns of the guinea pig trachea. Tocris Bioscience 3138
      Cysteinyl leukotriene receptor antagonist with equal affinity at both CysLT1 and CysLT2 receptors (pKB values are 6.8 and 6.5 respectively). Competitive antagonist of LTC4- and LTE4-induced contractions of the guinea pig trachea. Tocris Bioscience 3138
      Dual CysLT1 and CysLT2 antagonist Tocris Bioscience 3138
      Leukotriene and Related Receptors Tocris Bioscience 3138

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

Density: 1.2±0.1 g/cm3
Boiling Point: 680.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 365.2±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 873.84
ACD/KOC (pH 5.5): 948.97
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 120 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 406.2±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-018  (Modified Grain method)
    Subcooled liquid VP: 5.45E-015 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):  0.0003232
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -14.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0392
   Biowin2 (Non-Linear Model)     :   0.9109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4021
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0698
 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):  7.27E-013 Pa (5.45E-015 mm Hg)
  Log Koa (Koawin est  ): 22.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+006 
       Octanol/air (Koa) model:  1.35E+010 
   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 = 269.6722 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 283.7322 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.557 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.142 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    87.621 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    62.503 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.693E+005
      Log Koc:  5.826 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+013  hours   (9.471E+011 days)
    Half-Life from Model Lake :  2.48E+014  hours   (1.033E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0189          0.576        1000       
   Water     3.69            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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