ChemSpider 2D Image | N-[4-Oxo-2-(2H-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide | C27H23N5O4

N-[4-Oxo-2-(2H-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

  • Molecular FormulaC27H23N5O4
  • Average mass481.503 Da
  • Monoisotopic mass481.175018 Da
  • ChemSpider ID102999

More details:






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

Benzamide, N-[4-oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-7-yl]-4-(4-phenylbutoxy)- [ACD/Index Name]
N-[4-Oxo-2-(2H-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-[4-Oxo-2-(2H-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide [ACD/IUPAC Name]
N-[4-Oxo-2-(2H-tétrazol-5-yl)-4H-chromén-7-yl]-4-(4-phénylbutoxy)benzamide [French] [ACD/IUPAC Name]
8-(4 (4-phenylbutoxy)benzoyl)amino-2-(tetrazol-5'-yl)-4-oxo-4H-1-benzopyran
C047681
N-?[4-?OXO-?2-?(1H-?TETRAZOL-?5-?YL)-?4H-?1-?BENZOPYRAN-?8-?YL]-?4-?(4-?PHENYLBUTOXY)-?BENZAMIDE
N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide
ONO-RS 411
ONO-RS-411
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ONO 1078 [DBID]
ONO-1078 [DBID]
SB 205312 [DBID]
  • Miscellaneous
    • Target Organs:

      CysLTR antagonist; TNF-alpha inhibitor;IL inhibitor;NF-??B inhibitor TargetMol T0694
    • Bio Activity:

      CysLTR,TNF,IL-5, NF-kB, Mucin-2, Eosinophil cationic protein TargetMol T0694
      Immunology/Inflammation TargetMol T0694

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 253.48
ACD/KOC (pH 5.5): 1474.71
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 11.17
ACD/KOC (pH 7.4): 64.96
Polar Surface Area: 119 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 350.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  1.69
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1799 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -18.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.4024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0880
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1815
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 21.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  4.61E+008 
   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 = 184.2288 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.085000 E-17 cm3/molecule-sec
      Half-Life =     0.371 Days (at 7E11 mol/cm3)
      Half-Life =      8.915 Hrs
   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    :  2.057E+005
      Log Koc:  5.313 

 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 = 1.775 (BCF = 59.6)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.089E+016  hours   (2.537E+015 days)
    Half-Life from Model Lake : 6.642E+017  hours   (2.768E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.92e-005       1.21         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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