ChemSpider 2D Image | N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-ethylphenoxy)acetamide | C15H21N5O2

N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-ethylphenoxy)acetamide

  • Molecular FormulaC15H21N5O2
  • Average mass303.359 Da
  • Monoisotopic mass303.169525 Da
  • ChemSpider ID3472062

More details:

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

Acetamide, N-(2-butyl-2H-tetrazol-5-yl)-2-(4-ethylphenoxy)- [ACD/Index Name]
N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-ethylphenoxy)acetamide [ACD/IUPAC Name]
N-(2-Butyl-2H-tétrazol-5-yl)-2-(4-éthylphénoxy)acétamide [French] [ACD/IUPAC Name]
906214-40-2 [RN]
BMDQORGQJDRDHB-UHFFFAOYSA-N
N-(2-butyl-2H-tetraazol-5-yl)-2-(4-ethylphenoxy)acetamide
N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-ethyl-phenoxy)-acetamide
N-(2-butyltetrazol-5-yl)-2-(4-ethylphenoxy)acetamide

    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: 1.596
    Molar Refractivity: 84.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.54
    ACD/KOC (pH 5.5): 671.86
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.42
    ACD/KOC (pH 7.4): 670.56
    Polar Surface Area: 82 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 248.8±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  41.35
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1083
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3071
   Biowin6 (MITI Non-Linear Model):   0.1289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4302
 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):  1.25E-005 Pa (9.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  2.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0878 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.217E+004
      Log Koc:  4.085 

 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 = 1.512 (BCF = 32.48)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.495E+008  hours   (2.706E+007 days)
    Half-Life from Model Lake : 7.086E+009  hours   (2.952E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.000166        7.11         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement