ChemSpider 2D Image | 2-[5-(4-Methylphenyl)-2H-tetrazol-2-yl]-N-(2-pyridinylmethyl)acetamide | C16H16N6O

2-[5-(4-Methylphenyl)-2H-tetrazol-2-yl]-N-(2-pyridinylmethyl)acetamide

  • Molecular FormulaC16H16N6O
  • Average mass308.338 Da
  • Monoisotopic mass308.138550 Da
  • ChemSpider ID616664

More details:

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

2-[5-(4-Methylphenyl)-2H-tetrazol-2-yl]-N-(2-pyridinylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[5-(4-Methylphenyl)-2H-tetrazol-2-yl]-N-(2-pyridinylmethyl)acetamide [ACD/IUPAC Name]
2-[5-(4-Méthylphényl)-2H-tétrazol-2-yl]-N-(2-pyridinylméthyl)acétamide [French] [ACD/IUPAC Name]
2H-Tetrazole-2-acetamide, 5-(4-methylphenyl)-N-(2-pyridinylmethyl)- [ACD/Index Name]
2-[5-(4-methylphenyl)(1,2,3,4-tetraazol-2-yl)]-N-(2-pyridylmethyl)acetamide
2-[5-(4-methylphenyl)-2H-tetrazol-2-yl]-N-(pyridin-2-ylmethyl)acetamide
Acetamide, N-pyridin-2-ylmethyl-2-(5-p-tolyltetrazol-2-yl)-

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: 1.676
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 87.82
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.28
Polar Surface Area: 86 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 235.4±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-011  (Modified Grain method)
    Subcooled liquid VP: 6.75E-009 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):  3.823e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6353e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.328E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -14.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7110
   Biowin2 (Non-Linear Model)     :   0.5648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1745  (months      )
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0111
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2073
 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):  9E-007 Pa (6.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4114 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.417E+005
      Log Koc:  5.645 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.643E+013  hours   (1.101E+012 days)
    Half-Life from Model Lake : 2.883E+014  hours   (1.201E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.19e-008       16.7         1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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