ChemSpider 2D Image | 2-[(2-Ethoxyphenyl){[5-(5-methyl-2-furyl)-1H-tetrazol-1-yl]acetyl}amino]-N-(2-methyl-2-propanyl)butanamide | C24H32N6O4

2-[(2-Ethoxyphenyl){[5-(5-methyl-2-furyl)-1H-tetrazol-1-yl]acetyl}amino]-N-(2-methyl-2-propanyl)butanamide

  • Molecular FormulaC24H32N6O4
  • Average mass468.549 Da
  • Monoisotopic mass468.248505 Da
  • ChemSpider ID560960

More details:

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

1H-Tetrazole-1-acetamide, N-[1-[[(1,1-dimethylethyl)amino]carbonyl]propyl]-N-(2-ethoxyphenyl)-5-(5-methyl-2-furanyl)- [ACD/Index Name]
2-[(2-Ethoxyphenyl){[5-(5-methyl-2-furyl)-1H-tetrazol-1-yl]acetyl}amino]-N-(2-methyl-2-propanyl)butanamid [German] [ACD/IUPAC Name]
2-[(2-Ethoxyphenyl){[5-(5-methyl-2-furyl)-1H-tetrazol-1-yl]acetyl}amino]-N-(2-methyl-2-propanyl)butanamide [ACD/IUPAC Name]
2-[(2-Éthoxyphényl){2-[5-(5-méthyl-2-furyl)-1H-tétrazol-1-yl]acétyl}amino]-N-(2-méthyl-2-propanyl)butanamide [French] [ACD/IUPAC Name]
N-tert-Butyl-2-((2-ethoxy-phenyl)-{2-[5-(5-methyl-furan-2-yl)-tetrazol-1-yl]-acetyl}-amino)-butyramide

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

ASN 06196222 [DBID]
MLS000072638 [DBID]
SMR000006156 [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: 1.595
Molar Refractivity: 129.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.71
ACD/KOC (pH 5.5): 570.05
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.71
ACD/KOC (pH 7.4): 570.07
Polar Surface Area: 115 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 381.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-012 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):  1.491
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  698.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9474
   Biowin2 (Non-Linear Model)     :   0.9448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0247
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8860
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (Koawin est  ): 15.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8313 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.214E+005
      Log Koc:  5.915 

 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 = 1.899 (BCF = 79.19)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+011  hours   (8.162E+009 days)
    Half-Life from Model Lake : 2.137E+012  hours   (8.904E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00519         2.11         1000       
   Water     5.76            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.436           3.89e+004    0          
     Persistence Time: 6.26e+003 hr

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