ChemSpider 2D Image | 3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile | C22H26N6

3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile

  • Molecular FormulaC22H26N6
  • Average mass374.482 Da
  • Monoisotopic mass374.221893 Da
  • ChemSpider ID567231

More details:

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

3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
3-{[Benzyl(ethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}benzonitril [German] [ACD/IUPAC Name]
3-{[Benzyl(ethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}benzonitrile [ACD/IUPAC Name]
3-{[Benzyl(éthyl)amino][1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl][ethyl(phenylmethyl)amino]methyl]- [ACD/Index Name]
3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

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

ASN 07880200 [DBID]
MLS000068348 [DBID]
SMR000008228 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 289.82
ACD/KOC (pH 5.5): 1968.62
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.52
ACD/KOC (pH 7.4): 2129.60
Polar Surface Area: 71 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 335.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  26.93
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3161 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.703E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6152
   Biowin2 (Non-Linear Model)     :   0.5468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8443  (months      )
   Biowin4 (Primary Survey Model) :   2.8057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2880
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4802
 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):  5.15E-006 Pa (3.86E-008 mm Hg)
  Log Koa (Koawin est  ): 13.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7714 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.701E+006
      Log Koc:  6.672 

 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 = 1.965 (BCF = 92.3)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.093E+008  hours   (3.372E+007 days)
    Half-Life from Model Lake : 8.829E+009  hours   (3.679E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000221        2.38         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.723           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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