ChemSpider 2D Image | 4-{[2-Oxo-3-(1H-tetrazol-5-yl)-2H-chromen-8-yl]oxy}butanoic acid | C14H12N4O5

4-{[2-Oxo-3-(1H-tetrazol-5-yl)-2H-chromen-8-yl]oxy}butanoic acid

  • Molecular FormulaC14H12N4O5
  • Average mass316.269 Da
  • Monoisotopic mass316.080780 Da
  • ChemSpider ID111163

More details:






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

4-{[2-Oxo-3-(1H-tetrazol-5-yl)-2H-chromen-8-yl]oxy}butanoic acid
4-{[2-Oxo-3-(2H-tetrazol-5-yl)-2H-chromen-8-yl]oxy}butanoic acid [ACD/IUPAC Name]
4-{[2-Oxo-3-(2H-tetrazol-5-yl)-2H-chromen-8-yl]oxy}butansäure [German] [ACD/IUPAC Name]
Acide 4-{[2-oxo-3-(2H-tétrazol-5-yl)-2H-chromén-8-yl]oxy}butanoïque [French] [ACD/IUPAC Name]
butanoic acid, 4-[[2-oxo-3-(1H-tetrazol-5-yl)-2H-1-benzopyran-8-yl]oxy]-
Butanoic acid, 4-[[2-oxo-3-(2H-tetrazol-5-yl)-2H-1-benzopyran-8-yl]oxy]- [ACD/Index Name]
103876-49-9 [RN]
4-((2-Oxo-3-(1H-tetrazol-5-yl)-2H-1-benzopyran-8-yl)oxy)butanoic acid
4-(2-oxo-3-(1H-tetrazol-5-yl)-2H-chromen-8-yloxy)butyric acid
4-(2-Oxo-3-(1H-tetrazol-5-yl)-2H-chromene-8-yloxy)butyric acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 696.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.3±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 85.6±3.0 dyne/cm
Molar Volume: 205.4±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) =  -1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-012  (Modified Grain method)
    Subcooled liquid VP: 9.4E-010 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):  1.658e+004
       log Kow used: -1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5852e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.34  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4965
   Biowin2 (Non-Linear Model)     :   0.4528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9964  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.1508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7213
 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):  1.25E-007 Pa (9.4E-010 mm Hg)
  Log Koa (Koawin est  ): 11.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  0.181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2208 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.770000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.997 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.009 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.85E+011  hours   (2.854E+010 days)
    Half-Life from Model Lake : 7.473E+012  hours   (3.114E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.39e-005       0.674        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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