ChemSpider 2D Image | 2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N,N-diisopropyl-acetamide | C17H25N5O2S

2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N,N-diisopropyl-acetamide

  • Molecular FormulaC17H25N5O2S
  • Average mass363.478 Da
  • Monoisotopic mass363.172882 Da
  • ChemSpider ID991815

More details:

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

2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N,N-diisopropyl-acetamide
2-{[1-(4-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N,N-diisopropylacetamid [German] [ACD/IUPAC Name]
2-{[1-(4-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N,N-diisopropylacetamide [ACD/IUPAC Name]
2-{[1-(4-Éthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}-N,N-diisopropylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]thio]-N,N-bis(1-methylethyl)- [ACD/Index Name]

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

ASN 04373771 [DBID]
ZINC00928672 [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: 521.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.0±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.26
ACD/KOC (pH 5.5): 590.85
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.26
ACD/KOC (pH 7.4): 590.85
Polar Surface Area: 98 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 298.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  46.11
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  513.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -15.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.9420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6131
 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):  7.44E-006 Pa (5.58E-008 mm Hg)
  Log Koa (Koawin est  ): 17.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  1.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2216 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.848E+005
      Log Koc:  5.267 

 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 = 1.145 (BCF = 13.97)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.623E+013  hours   (4.009E+012 days)
    Half-Life from Model Lake :  1.05E+015  hours   (4.374E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.23e-009       4.33         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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