ChemSpider 2D Image | N-Butyl-3-(4-methylphenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine | C20H21N5

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

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID1602014

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-methylphenyl)- [ACD/Index Name]
N-Butyl-3-(4-methylphenyl)[1,2,3]triazolo[1,5-a]chinazolin-5-amin [German] [ACD/IUPAC Name]
N-Butyl-3-(4-methylphenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [ACD/IUPAC Name]
N-Butyl-3-(4-méthylphényl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [French] [ACD/IUPAC Name]
866843-74-5 [RN]
N-butyl-3-(4-methylphenyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-amine

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

ZINC02694143 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.74
ACD/KOC (pH 5.5): 2359.68
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.89
ACD/KOC (pH 7.4): 2360.64
Polar Surface Area: 55 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 268.3±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.008604
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.072E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5191
   Biowin2 (Non-Linear Model)     :   0.2344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1757
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8963
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 17.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  5.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7236 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+006
      Log Koc:  6.061 

 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 = 3.681 (BCF = 4797)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+010  hours   (7.902E+008 days)
    Half-Life from Model Lake : 2.069E+011  hours   (8.621E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       1.71e-005       3.79         1000       
   Water     4.49            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  40.6            8.1e+003     0          
     Persistence Time: 3e+003 hr

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