ChemSpider 2D Image | N-(2-Hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide | C20H21N5O4S

N-(2-Hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

  • Molecular FormulaC20H21N5O4S
  • Average mass427.477 Da
  • Monoisotopic mass427.131439 Da
  • ChemSpider ID3165071

More details:

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

Benzenesulfonamide, N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl-1,2,4-triazolo[3,4-a]phthalazin-3-yl)- [ACD/Index Name]
N-(2-Hydroxyéthyl)-4-méthoxy-N-méthyl-3-(6-méthyl[1,2,4]triazolo[3,4-a]phtalazin-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
861139-16-4 [RN]
AC1N0UF5
AGN-PC-0L2M7A
AKOS001692554
HMS1492C10
MolPort-002-627-334
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_006742 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 113.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.68
    ACD/KOC (pH 5.5): 688.25
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.68
    ACD/KOC (pH 7.4): 688.27
    Polar Surface Area: 118 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 57.3±7.0 dyne/cm
    Molar Volume: 297.5±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-017  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  7.414
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1243.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -17.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.7072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0046
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0001
 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):  1.71E-012 Pa (1.28E-014 mm Hg)
  Log Koa (Koawin est  ): 19.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+006 
       Octanol/air (Koa) model:  6.49E+006 
   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 =  35.3066 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9838
      Log Koc:  3.993 

 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 = -0.146 (BCF = 0.7137)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.603E+016  hours   (1.501E+015 days)
    Half-Life from Model Lake :  3.93E+017  hours   (1.638E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.09e-005       7.27         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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