ChemSpider 2D Image | 4-tert-butyl-N-(1H-1,2,4-triazol-3-yl)benzamide | C13H16N4O

4-tert-butyl-N-(1H-1,2,4-triazol-3-yl)benzamide

  • Molecular FormulaC13H16N4O
  • Average mass244.292 Da
  • Monoisotopic mass244.132416 Da
  • ChemSpider ID517467

More details:

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

4-(2-Methyl-2-propanyl)-N-(1H-1,2,4-triazol-5-yl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(1H-1,2,4-triazol-5-yl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(1H-1,2,4-triazol-5-yl)benzamide [French] [ACD/IUPAC Name]
4-tert-butyl-N-(1H-1,2,4-triazol-3-yl)benzamide
Benzamide, 4-(1,1-dimethylethyl)-N-1H-1,2,4-triazol-5-yl- [ACD/Index Name]
benzamide, 4-(1,1-dimethylethyl)-N-4H-1,2,4-triazol-3-yl-
4-tert-Butyl-N-(1H-[1,2,4]triazol-3-yl)-benzamide
4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide
4-tert-Butyl-N-(4H-[1,2,4]triazol-3-yl)-benzamide
4-tert-butyl-N-(4H-1,2,4-triazol-3-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10195728 [DBID]
EU-0012397 [DBID]
ZINC00080613 [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: 1.616
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.49
ACD/KOC (pH 5.5): 551.57
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.47
ACD/KOC (pH 7.4): 551.37
Polar Surface Area: 71 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 199.8±3.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-007 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):  61.44
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.6243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2219
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7819
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  7.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0546 E-12 cm3/molecule-sec
      Half-Life =     2.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1405
      Log Koc:  3.148 

 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 = 1.660 (BCF = 45.67)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+009  hours   (4.26E+007 days)
    Half-Life from Model Lake : 1.115E+010  hours   (4.648E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.35e-005       50.8         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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