ChemSpider 2D Image | 9H-xanthene-9-carboxamide, N-1H-tetrazol-5-yl- | C15H11N5O2

9H-xanthene-9-carboxamide, N-1H-tetrazol-5-yl-

  • Molecular FormulaC15H11N5O2
  • Average mass293.280 Da
  • Monoisotopic mass293.091278 Da
  • ChemSpider ID2207235

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

9H-xanthene-9-carboxamide, N-1H-tetrazol-5-yl-
9H-Xanthene-9-carboxamide, N-2H-tetrazol-5-yl- [ACD/Index Name]
N-(2H-Tetrazol-5-yl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(2H-Tetrazol-5-yl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(2H-Tétrazol-5-yl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
221148-83-0 [RN]
9H-Xanthene-9-carboxylic acid (1H-tetrazol-5-yl)-amide
AA-504/33804044
AC1MGCNT
AGN-PC-0KMTL5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_005368 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.737
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 48.13
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.03
    Polar Surface Area: 93 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 90.9±3.0 dyne/cm
    Molar Volume: 193.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-009 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):  35.5
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3986
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9339 E-12 cm3/molecule-sec
      Half-Life =     0.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.192E+004
      Log Koc:  4.792 

 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 = 0.624 (BCF = 4.203)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+012  hours   (9.223E+010 days)
    Half-Life from Model Lake : 2.415E+013  hours   (1.006E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.66e-006       18.4         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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