ChemSpider 2D Image | 3-[(2,5-Dimethylphenyl)sulfonyl]-N-(4-methylbenzyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine | C25H23N5O2S

3-[(2,5-Dimethylphenyl)sulfonyl]-N-(4-methylbenzyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine

  • Molecular FormulaC25H23N5O2S
  • Average mass457.547 Da
  • Monoisotopic mass457.157257 Da
  • ChemSpider ID1600676

More details:

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

[1,2,3]Triazolo[1,5-a]quinazolin-5-amine, 3-[(2,5-dimethylphenyl)sulfonyl]-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
3-[(2,5-Dimethylphenyl)sulfonyl]-N-(4-methylbenzyl)[1,2,3]triazolo[1,5-a]chinazolin-5-amin [German] [ACD/IUPAC Name]
3-[(2,5-Dimethylphenyl)sulfonyl]-N-(4-methylbenzyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [ACD/IUPAC Name]
3-[(2,5-Diméthylphényl)sulfonyl]-N-(4-méthylbenzyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [French] [ACD/IUPAC Name]
[3-(2,5-Dimethyl-benzenesulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-yl]-(4-methyl-benzyl)-amine
3-((2,5-dimethylphenyl)sulfonyl)-N-(4-methylbenzyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
3-(2,5-dimethylbenzenesulfonyl)-N-[(4-methylphenyl)methyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
866807-85-4 [RN]

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

ChemDiv3_010878 [DBID]
ZINC02691546 [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: 1.695
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 846.11
ACD/KOC (pH 5.5): 4335.62
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 846.11
ACD/KOC (pH 7.4): 4335.63
Polar Surface Area: 98 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 339.4±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-015  (Modified Grain method)
    Subcooled liquid VP: 4.33E-012 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):  0.001819
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -16.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4600
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8285  (months      )
   Biowin4 (Primary Survey Model) :   2.8736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6477
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6141
 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):  5.77E-010 Pa (4.33E-012 mm Hg)
  Log Koa (Koawin est  ): 21.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E+003 
       Octanol/air (Koa) model:  1.57E+009 
   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 =  26.2296 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.893 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    :  9.178E+006
      Log Koc:  6.963 

 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 = 3.588 (BCF = 3872)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.82E+014  hours   (3.675E+013 days)
    Half-Life from Model Lake : 9.621E+015  hours   (4.009E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       1.81e-006       9.79         1000       
   Water     3.77            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  36.8            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement