ChemSpider 2D Image | N-Methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-2-furansulfonamide | C15H13N5O3S

N-Methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-2-furansulfonamide

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID4083962

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

2-Furansulfonamide, N-methyl-5-(6-methyl-1,2,4-triazolo[3,4-a]phthalazin-3-yl)- [ACD/Index Name]
N-Méthyl-5-(6-méthyl[1,2,4]triazolo[3,4-a]phtalazin-3-yl)-2-furanesulfonamide [French] [ACD/IUPAC Name]
N-Methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-2-furansulfonamid [German] [ACD/IUPAC Name]
N-Methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-2-furansulfonamide [ACD/IUPAC Name]
5-(6-Methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-furan-2-sulfonic acid methylamide
900295-51-4 [RN]
AC1NJQK0
AGN-PC-0LJ3M9
AKOS005612859
MCULE-8953784090
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05243998 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.761
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.97
    ACD/KOC (pH 5.5): 205.76
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.95
    ACD/KOC (pH 7.4): 205.37
    Polar Surface Area: 111 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 214.7±7.0 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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  22.05
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4248.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -12.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.2159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2182
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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):  5.16E-007 Pa (3.87E-009 mm Hg)
  Log Koa (Koawin est  ): 14.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81 
       Octanol/air (Koa) model:  46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3900 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.673E+004
      Log Koc:  4.754 

 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 = 0.543 (BCF = 3.491)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+011  hours   (8.497E+009 days)
    Half-Life from Model Lake : 2.225E+012  hours   (9.269E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.04e-005       8.18         1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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