ChemSpider 2D Image | Ethyl 2-[({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate | C18H18N6O5S2

Ethyl 2-[({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC18H18N6O5S2
  • Average mass462.503 Da
  • Monoisotopic mass462.078003 Da
  • ChemSpider ID2440642

More details:

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

2-[(2-{[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-tétrazol-5-yl]sulfanyl}acétyl)amino]-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-tetrazol-5-yl]thio]acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-[({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]

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

ASN 04456113 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.751
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 25.90
ACD/KOC (pH 5.5): 352.49
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 76.43
Polar Surface Area: 184 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 68.4±7.0 dyne/cm
Molar Volume: 283.7±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-015  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  220.2
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5407e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -19.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2716
   Biowin2 (Non-Linear Model)     :   0.0444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1709  (months      )
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0082
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9344
 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):  4E-010 Pa (3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+003 
       Octanol/air (Koa) model:  1.19E+008 
   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 = 294.9097 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.113 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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    :  956.8
      Log Koc:  2.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+018  hours   (1.366E+017 days)
    Half-Life from Model Lake : 3.577E+019  hours   (1.49E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.53e-009       0.602        1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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