ChemSpider 2D Image | N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-cyclohexylphenoxy)acetamide | C19H27N5O2

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

  • Molecular FormulaC19H27N5O2
  • Average mass357.450 Da
  • Monoisotopic mass357.216461 Da
  • ChemSpider ID1658901

More details:

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

Acetamide, N-(2-butyl-2H-tetrazol-5-yl)-2-(4-cyclohexylphenoxy)- [ACD/Index Name]
N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-cyclohexylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-cyclohexylphenoxy)acetamide [ACD/IUPAC Name]
N-(2-Butyl-2H-tétrazol-5-yl)-2-(4-cyclohexylphénoxy)acétamide [French] [ACD/IUPAC Name]
712292-86-9 [RN]
N-(2-Butyl-2H-tetrazol-5-yl)-2-(4-cyclohexyl-phenoxy)-acetamide
N-(2-butyltetrazol-5-yl)-2-(4-cyclohexylphenoxy)acetamide

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

ZINC02865912 [DBID]

    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: 1.623
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 442.37
    ACD/KOC (pH 5.5): 2725.52
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.51
    ACD/KOC (pH 7.4): 2720.23
    Polar Surface Area: 82 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 285.4±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-011  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  0.5959
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0825
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2904
   Biowin6 (MITI Non-Linear Model):   0.1276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9103
 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):  6.19E-007 Pa (4.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6654 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+005
      Log Koc:  5.167 

 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 = 2.881 (BCF = 760.5)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.149E+008  hours   (2.145E+007 days)
    Half-Life from Model Lake : 5.617E+009  hours   (2.34E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00401         5.75         1000       
   Water     9.66            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  10.2            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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