ChemSpider 2D Image | N-Benzyl-N-ethyl-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide | C17H21N5O2S

N-Benzyl-N-ethyl-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

  • Molecular FormulaC17H21N5O2S
  • Average mass359.446 Da
  • Monoisotopic mass359.141602 Da
  • ChemSpider ID1043457

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-sulfonamide, N-ethyl-5,6,7-trimethyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-ethyl-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-sulfonamid [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide [ACD/IUPAC Name]
N-Benzyl-N-éthyl-5,6,7-triméthyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide [French] [ACD/IUPAC Name]
442672-64-2 [RN]
5,6,7-Trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonic acid benzyl-ethyl-amide
ethylbenzyl[(5,6,7-trimethyl(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl))sulfonyl]amine
N-benzyl-N-ethyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

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

A2854/0120390 [DBID]
MLS000045606 [DBID]
SMR000027563 [DBID]
TimTec1_003793 [DBID]
ZINC01050154 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 99.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.51
    ACD/KOC (pH 5.5): 1354.28
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 166.51
    ACD/KOC (pH 7.4): 1354.28
    Polar Surface Area: 89 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 273.2±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-008 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):  21.66
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8685
   Biowin2 (Non-Linear Model)     :   0.8077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2023  (months      )
   Biowin4 (Primary Survey Model) :   3.1284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1976
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5991
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0167 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.395E+004
      Log Koc:  4.806 

 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 = 1.463 (BCF = 29.05)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.362E+009  hours   (2.234E+008 days)
    Half-Life from Model Lake :  5.85E+010  hours   (2.437E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       6.64e-005       10.7         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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