ChemSpider 2D Image | MFCD01180492 | C20H26N2O4S

MFCD01180492

  • Molecular FormulaC20H26N2O4S
  • Average mass390.496 Da
  • Monoisotopic mass390.161316 Da
  • ChemSpider ID1692420

More details:

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

[2-({2-[5-Méthyl-2-(2-méthyl-2-propanyl)phénoxy]acétyl}amino)-1,3-thiazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-[2-(1,1-dimethylethyl)-5-methylphenoxy]acetyl]amino]-, ethyl ester [ACD/Index Name]
ETHYL (2-(((2-TERT-BUTYL-5-METHYLPHENOXY)ACETYL)AMINO)-1,3-THIAZOL-4-YL)ACETATE
Ethyl (2-{[(2-tert-butyl-5-methylphenoxy)acetyl]amino}-1,3-thiazol-4-yl)acetate
Ethyl [2-({[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-1,3-thiazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-({[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-1,3-thiazol-4-yl]acetat [German] [ACD/IUPAC Name]
MFCD01180492
ethyl 2-(2-{2-[2-(tert-butyl)-5-methylphenoxy]acetylamino}-1,3-thiazol-4-yl)acetate
ethyl 2-{2-[2-(2-tert-butyl-5-methylphenoxy)acetamido]-1,3-thiazol-4-yl}acetate

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

BAS 00836643 [DBID]
BIM-0032668.P001 [DBID]
CBMicro_032889 [DBID]
ZINC02934373 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1191.62
ACD/KOC (pH 5.5): 5532.46
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 875.06
ACD/KOC (pH 7.4): 4062.74
Polar Surface Area: 106 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 325.9±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 4.14E-009 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):  0.05626
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0033
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0023  (months      )
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8577
 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):  5.52E-007 Pa (4.14E-009 mm Hg)
  Log Koa (Koawin est  ): 18.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43 
       Octanol/air (Koa) model:  1.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4241 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6729
      Log Koc:  3.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.623 (BCF = 4198)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.634E+011  hours   (3.598E+010 days)
    Half-Life from Model Lake : 9.419E+012  hours   (3.925E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       1.31e-006       3.4          1000       
   Water     3.61            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 4.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement