ChemSpider 2D Image | N-(4-Methylbenzyl)-4-(10-methylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide | C23H23N7O

N-(4-Methylbenzyl)-4-(10-methylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide

  • Molecular FormulaC23H23N7O
  • Average mass413.475 Da
  • Monoisotopic mass413.196411 Da
  • ChemSpider ID5054823

More details:

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

1,2,4-Triazolo[4,3-a][1,2,4]triazolo[1,5-c]quinazoline-3-butanamide, 10-methyl-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
N-(4-Methylbenzyl)-4-(10-methylbis[1,2,4]triazolo[4,3-a:1',5'-c]chinazolin-3-yl)butanamid [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-4-(10-methylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-4-(10-méthylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide [French] [ACD/IUPAC Name]
4-{9-methyl-2,4,5,7,8,10-hexaazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl}-N-[(4-methylphenyl)methyl]butanamide
902290-24-8 [RN]
N-(4-methylbenzyl)-4-(10-methylbis([1,2,4]triazolo)[4,3-a:1',5'-c]quinazolin-3-yl)butanamide

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

ChemDiv3_010282 [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: 1.726
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.60
ACD/KOC (pH 5.5): 617.62
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.60
ACD/KOC (pH 7.4): 617.67
Polar Surface Area: 89 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 300.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-015  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  0.09766
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -17.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2676
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2552
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3159
 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):  4.81E-010 Pa (3.61E-012 mm Hg)
  Log Koa (Koawin est  ): 21.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+003 
       Octanol/air (Koa) model:  1.44E+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 = 109.4463 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 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    :  5.629E+006
      Log Koc:  6.750 

 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 = 2.278 (BCF = 189.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+016  hours   (1.605E+015 days)
    Half-Life from Model Lake : 4.203E+017  hours   (1.751E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.64e-008       2.35         1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr

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