ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[1-(3-pyridinyl)-1H-tetrazol-5-yl]sulfanyl}acetamide | C16H14N6O3S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[1-(3-pyridinyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC16H14N6O3S
  • Average mass370.386 Da
  • Monoisotopic mass370.084808 Da
  • ChemSpider ID4464815

More details:






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

Acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3-pyridinyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[1-(3-pyridinyl)-1H-tetrazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[1-(3-pyridinyl)-1H-tetrazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[1-(3-pyridinyl)-1H-tétrazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-pyridin-3-yl-1H-tetrazol-5-yl)thio]acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[1-(pyridin-3-yl)-1H-tetrazol-5-yl]sulfanyl}acetamide
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-pyridin-3-yl-1H-tetrazol-5-ylsulfanyl)-acetamide
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(1-(3-pyridyl)(1,2,3,4-tetraazol-5-ylthio))acetamide

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

A4045/0172503 [DBID]
ZINC04709836 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.760
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 87.60
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 87.60
Polar Surface Area: 129 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 235.2±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.21E-010 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):  4457
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -20.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0679
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0949  (months      )
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1534
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4216
 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):  2.95E-008 Pa (2.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  1.24E+006 
   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 = 242.9447 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  5552
      Log Koc:  3.744 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.512E+018  hours   (3.13E+017 days)
    Half-Life from Model Lake : 8.195E+019  hours   (3.415E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.19e-011       0.881        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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