ChemSpider 2D Image | MFCD01917189 | C16H18N2O5S

MFCD01917189

  • Molecular FormulaC16H18N2O5S
  • Average mass350.389 Da
  • Monoisotopic mass350.093628 Da
  • ChemSpider ID848161

More details:

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

2-{[2-(2-Méthoxyphénoxy)acétyl]amino}-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
ETHYL 2-(((2-METHOXYPHENOXY)ACETYL)AMINO)-4-METHYL-1,3-THIAZOLE-5-CARBOXYLATE
Ethyl 2-{[(2-methoxyphenoxy)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(2-methoxyphenoxy)acetyl]amino}-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD01917189
2-[2-(2-Methoxy-phenoxy)-acetylamino]-4-methyl-thiazole-5-carboxylic acid ethyl
ethyl 2-[2-(2-methoxyphenoxy)acetamido]-4-methyl-1,3-thiazole-5-carboxylate
ethyl 2-[2-(2-methoxyphenoxy)acetylamino]-4-methyl-1,3-thiazole-5-carboxylate

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

BAS 01318611 [DBID]
ZINC00622224 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.31
ACD/KOC (pH 5.5): 844.02
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 51.15
ACD/KOC (pH 7.4): 500.16
Polar Surface Area: 115 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 268.3±3.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  16.36
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.974E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2836
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7045
   Biowin6 (MITI Non-Linear Model):   0.5183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0646
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 17.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  8.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9015 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.2
      Log Koc:  2.579 

 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 = 1.622 (BCF = 41.93)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+013  hours   (6.08E+011 days)
    Half-Life from Model Lake : 1.592E+014  hours   (6.633E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       4.68e-008       9.54         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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