ChemSpider 2D Image | N-Butyl-3-(4-chlorophenyl)-N-methyl[1,2,3]triazolo[1,5-a]quinazolin-5-amine | C20H20ClN5

N-Butyl-3-(4-chlorophenyl)-N-methyl[1,2,3]triazolo[1,5-a]quinazolin-5-amine

  • Molecular FormulaC20H20ClN5
  • Average mass365.859 Da
  • Monoisotopic mass365.140717 Da
  • ChemSpider ID20234175

More details:

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

[1,2,3]Triazolo[1,5-a]quinazolin-5-amine, N-butyl-3-(4-chlorophenyl)-N-methyl- [ACD/Index Name]
N-Butyl-3-(4-chlorophenyl)-N-methyl[1,2,3]triazolo[1,5-a]quinazolin-5-amine [ACD/IUPAC Name]
N-Butyl-3-(4-chlorophényl)-N-méthyl[1,2,3]triazolo[1,5-a]quinazolin-5-amine [French] [ACD/IUPAC Name]
N-Butyl-3-(4-chlorphenyl)-N-methyl[1,2,3]triazolo[1,5-a]chinazolin-5-amin [German] [ACD/IUPAC Name]

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: 1.669
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 998.62
ACD/KOC (pH 5.5): 4881.08
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 999.06
ACD/KOC (pH 7.4): 4883.24
Polar Surface Area: 46 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 283.7±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.001501
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.175E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -10.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2941
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2276  (months      )
   Biowin4 (Primary Survey Model) :   3.1356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2402
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8034
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  1.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3843 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+006
      Log Koc:  6.155 

 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 = 4.177 (BCF = 1.504e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+009  hours   (6.037E+007 days)
    Half-Life from Model Lake :  1.58E+010  hours   (6.585E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.000202        2.37         1000       
   Water     1.79            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.66e+003 hr

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