ChemSpider 2D Image | 1-{3-[(3,4-Dimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-yl}-4-piperidinecarboxamide | C23H24N6O3S

1-{3-[(3,4-Dimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-yl}-4-piperidinecarboxamide

  • Molecular FormulaC23H24N6O3S
  • Average mass464.540 Da
  • Monoisotopic mass464.163055 Da
  • ChemSpider ID18462430

More details:

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

1-{3-[(3,4-Dimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]chinazolin-5-yl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{3-[(3,4-Dimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-yl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{3-[(3,4-Diméthylphényl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-yl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[3-[(3,4-dimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-yl]- [ACD/Index Name]
1-(3-((3,4-dimethylphenyl)sulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-yl)piperidine-4-carboxamide
1-[3-(3,4-dimethylbenzenesulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide
1-[3-(3,4-Dimethyl-benzenesulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-yl]-piperidine-4-carboxylic acid amide
1-{3-[(3,4-dimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-yl}piperidine-4-carboxamide
893276-72-7 [RN]

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: 1.746
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.04
ACD/KOC (pH 5.5): 397.47
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.04
ACD/KOC (pH 7.4): 397.49
Polar Surface Area: 132 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 308.2±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-013 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):  0.1051
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -20.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6406
   Biowin2 (Non-Linear Model)     :   0.1229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3963
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6588
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 24.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  3.3E+011 
   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 =  53.9297 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.380 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    :  9.746E+005
      Log Koc:  5.989 

 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 = 1.959 (BCF = 91.06)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+019  hours   (1.025E+018 days)
    Half-Life from Model Lake : 2.683E+020  hours   (1.118E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.73e-009       4.76         1000       
   Water     4.93            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.467           3.89e+004    0          
     Persistence Time: 7.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement