ChemSpider 2D Image | N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[(1-mesityl-1H-tetrazol-5-yl)sulfanyl]acetamide | C24H31N5O3S

N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[(1-mesityl-1H-tetrazol-5-yl)sulfanyl]acetamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID1014110

More details:






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

Acetamide, N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[1-(2,4,6-trimethylphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[(1-mesityl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[(1-mesityl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diéthoxyphényl)éthyl]-2-[(1-mésityl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1-mesityl-1H-tetrazol-5-yl)thio]acetamide
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,4,6-trimethylphenyl)(1,2,3,4-tetraazol-5-ylthio)]acetamide
N-[2-(3,4-Diethoxy-phenyl)-ethyl]-2-[1-(2,4,6-trimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
N-[2-(3,4-diethoxyphenyl)ethyl]-2-{[1-(2,4,6-trimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

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

A2764/0117222 [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: 1.606
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.96
ACD/KOC (pH 5.5): 2885.09
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.96
ACD/KOC (pH 7.4): 2885.10
Polar Surface Area: 116 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 383.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-015  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.2557
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2166
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6916  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1404
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1452
 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):  4.75E-010 Pa (3.56E-012 mm Hg)
  Log Koa (Koawin est  ): 22.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+003 
       Octanol/air (Koa) model:  5.69E+009 
   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 = 101.2268 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.377E+006
      Log Koc:  6.868 

 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 = 2.583 (BCF = 382.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.608E+016  hours   (2.753E+015 days)
    Half-Life from Model Lake : 7.209E+017  hours   (3.004E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.6e-008        2.54         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.34e+003 hr




                    

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