ChemSpider 2D Image | Seratrodast | C22H26O4

Seratrodast

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID2355

More details:






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

Seratrodast [INN] [JAN] [USAN] [Wiki]
112665-43-7 [RN]
4U58JM421N
7069
7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)heptanoic acid [ACD/IUPAC Name]
7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)heptansäure [German] [ACD/IUPAC Name]
7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Acide 7-phényl-7-(2,4,5-triméthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)heptanoïque [French] [ACD/IUPAC Name]
Benzeneheptanoic acid, ζ-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)- [ACD/Index Name]
Bronica [Wiki]
More...

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

A 73001 [DBID]
A-73001 [DBID]
AA 2414 [DBID]
AA-2414 [DBID]
ABT 001 [DBID]
ABT-001 [DBID]
CCRIS 8939 [DBID]
D01123 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1447
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1447
      no pictogram Axon Medchem 1447
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1447
      Warning Axon Medchem 1447
    • Target Organs:

      TXA2 Receptor antagonist; COX inhibitor TargetMol T0212
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3025
      Angiogenesis; Neuroscience TargetMol T0212
      Others MedChem Express HY-B0774
      Prostanoid Receptors Tocris Bioscience 3025
      Seratrodast(AA 2414) is a potent and selective thromboxane A2 receptor (TP) antagonist. MedChem Express
      Seratrodast(AA 2414) is a potent and selective thromboxane A2 receptor (TP) antagonist.; Target: Thromboxane A2 Receptor; Seratrodast, also known as AA-2414, is a potent and selective antagonist of the TXA2R (thromboxane A2 receptor). MedChem Express HY-B0774
      Seratrodast(AA 2414) is a potent and selective thromboxane A2 receptor (TP) antagonist.;Target: Thromboxane A2 ReceptorSeratrodast, also known as AA-2414, is a potent and selective antagonist of the TXA2R (thromboxane A2 receptor). AA-2414 reduced the induction of pulmonary inflation caused by LTD4 aerosol inhalation. AA-2414 competitively inhibited the contractile response to U-46619 in guinea pig tracheal and parenchymal strips and dog saphenous vein strips with pA2 values of 7.69, 8.29 and 6.79, respectively. AA-2414, a quinone derivative, is a novel, potent and orally active antagonist of a variety of spasmogenic prostanoids [1]. AA-2414 inhibited peroxide-induced vasoconstriction in the human placenta, as well as peroxide- induced increases in the placental secretion rates of lipid peroxides and thromboxane, but only partially inhibited peroxide-induced increases in the placental secretion rate of prostacyclin [2]. MedChem Express HY-B0774
      Thromboxane A2 (TP) receptor antagonist Tocris Bioscience 3025
      Thromboxane A2 (TP) receptor antagonist. Antiasthmatic agent; inhibits platelet aggregation and bronchoconstriction induced by a TXA2 mimetic in guinea pigs. Tocris Bioscience 3025
      TXA2R;Prostaglandin G/H synthase TargetMol T0212

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.3±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 283.8±26.3 °C
Index of Refraction: 1.555
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 250.77
ACD/KOC (pH 5.5): 1068.81
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 17.09
Polar Surface Area: 71 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 310.7±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.1674
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22137 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -12.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.5222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3539
   Biowin6 (MITI Non-Linear Model):   0.1375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2100
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 17.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  1.99E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4039 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  868.5
      Log Koc:  2.939 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.056E+010  hours   (2.524E+009 days)
    Half-Life from Model Lake : 6.607E+011  hours   (2.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       6.31e-006       1.43         1000       
   Water     4.09            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  43.1            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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