ChemSpider 2D Image | Ethyl 2-[({[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-1,3-thiazole-4-carboxylate | C17H18N6O5S2

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

  • Molecular FormulaC17H18N6O5S2
  • Average mass450.492 Da
  • Monoisotopic mass450.078003 Da
  • ChemSpider ID2440610

More details:

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

2-[(2-{[1-(3,4-Diméthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}acétyl)amino]-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[[2-[[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[({[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-[({[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
2-{2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester

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

ASN 04455630 [DBID]
MLS000120985 [DBID]
SMR000118362 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.70
ACD/KOC (pH 5.5): 223.48
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 48.23
Polar Surface Area: 184 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 295.3±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  111.9
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2212.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.212E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -23.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1812
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1734  (months      )
   Biowin4 (Primary Survey Model) :   3.7864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3657
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2276
 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):  8.25E-010 Pa (6.19E-012 mm Hg)
  Log Koa (Koawin est  ): 24.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  1.06E+012 
   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 =  41.9097 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 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    :  1.501E+004
      Log Koc:  4.176 

 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 = 0.311 (BCF = 2.046)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+022  hours   (4.464E+020 days)
    Half-Life from Model Lake : 1.169E+023  hours   (4.869E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.23e-013       6.12         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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