ChemSpider 2D Image | Ethyl 2-[({[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate | C18H22N2O5S3

Ethyl 2-[({[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC18H22N2O5S3
  • Average mass442.573 Da
  • Monoisotopic mass442.069092 Da
  • ChemSpider ID1579402

More details:

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

2-[(2-{[4-(2-Éthoxy-2-oxoéthyl)-1,3-thiazol-2-yl]sulfanyl}acétyl)amino]-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-[[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]amino]-2-oxoethyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl 2-[({[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-[({[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1003.61
ACD/KOC (pH 5.5): 4899.14
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1003.60
ACD/KOC (pH 7.4): 4899.07
Polar Surface Area: 176 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 325.6±5.0 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.4875
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -17.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2594
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4300
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 21.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  4.48E+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 =  73.5566 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 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    :  3278
      Log Koc:  3.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.403E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.378  days   
  Kb Half-Life at pH 7:     333.778  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.485 (BCF = 305.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.658E+015  hours   (2.774E+014 days)
    Half-Life from Model Lake : 7.263E+016  hours   (3.026E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       5.3e-009        3.49         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement