ChemSpider 2D Image | 3-(Mesitylsulfonyl)-N-(3-methylphenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine | C25H23N5O2S

3-(Mesitylsulfonyl)-N-(3-methylphenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine

  • Molecular FormulaC25H23N5O2S
  • Average mass457.547 Da
  • Monoisotopic mass457.157257 Da
  • ChemSpider ID1600799

More details:

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

[1,2,3]Triazolo[1,5-a]quinazolin-5-amine, N-(3-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
3-(Mesitylsulfonyl)-N-(3-methylphenyl)[1,2,3]triazolo[1,5-a]chinazolin-5-amin [German] [ACD/IUPAC Name]
3-(Mesitylsulfonyl)-N-(3-methylphenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [ACD/IUPAC Name]
3-(Mésitylsulfonyl)-N-(3-méthylphényl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [French] [ACD/IUPAC Name]
3-(mesitylsulfonyl)-N-(m-tolyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
866809-07-6 [RN]
m-Tolyl-[3-(2,4,6-trimethyl-benzenesulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-yl]-amine
N-(3-methylphenyl)-3-(2,4,6-trimethylbenzenesulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
N-(3-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-amine
PSTQ Analog, 3{10,32}

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

ZINC02691788 [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: 1.696
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1906.14
ACD/KOC (pH 5.5): 7754.11
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1906.14
ACD/KOC (pH 7.4): 7754.12
Polar Surface Area: 98 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 338.5±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) =  6.38

 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):  0.0003717
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -15.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5146
   Biowin2 (Non-Linear Model)     :   0.0436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7537  (months      )
   Biowin4 (Primary Survey Model) :   2.8051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5587
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8831
 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  ): 22.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E+003 
       Octanol/air (Koa) model:  2.94E+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 = 218.3375 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  1.83E+006
      Log Koc:  6.262 

 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 = 4.210 (BCF = 1.621e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+014  hours   (1.067E+013 days)
    Half-Life from Model Lake : 2.794E+015  hours   (1.164E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       4.81e-006       1.18         1000       
   Water     1.72            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  52.4            1.3e+004     0          
     Persistence Time: 5.73e+003 hr

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