ChemSpider 2D Image | 4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide | C17H20N6O3S

4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

  • Molecular FormulaC17H20N6O3S
  • Average mass388.444 Da
  • Monoisotopic mass388.131744 Da
  • ChemSpider ID9749376

More details:

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

4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]- [ACD/Index Name]
4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
triazolo[1,5-a]pyrimidine 6

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: 1.750
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 128.87
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 128.34
Polar Surface Area: 133 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 245.3±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-012  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  32.51
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3814.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4608
   Biowin2 (Non-Linear Model)     :   0.1029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1477  (months      )
   Biowin4 (Primary Survey Model) :   3.2560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2456
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3969
 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):  8.97E-008 Pa (6.73E-010 mm Hg)
  Log Koa (Koawin est  ): 17.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.4 
       Octanol/air (Koa) model:  2.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5762 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.753E+004
      Log Koc:  4.244 

 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 = 1.144 (BCF = 13.94)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+013  hours   (8.435E+011 days)
    Half-Life from Model Lake : 2.208E+014  hours   (9.202E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       7.28e-007       2.83         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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