ChemSpider 2D Image | Ethyl 4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobutanoate | C20H20N2O3S

Ethyl 4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobutanoate

  • Molecular FormulaC20H20N2O3S
  • Average mass368.449 Da
  • Monoisotopic mass368.119476 Da
  • ChemSpider ID1404090

More details:

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

4-{[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]amino}-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-(6-methyl-2-benzothiazolyl)phenyl]amino]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
433310-16-8 [RN]
AC1LWZVA
AGN-PC-0K95HS
AKOS000490957
ARONIS001243
ethyl 3-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}propanoate
More...

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

AN-329/40887328 [DBID]
ZINC02134606 [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: 1.640
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 905.13
    ACD/KOC (pH 5.5): 4549.90
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 905.22
    ACD/KOC (pH 7.4): 4550.34
    Polar Surface Area: 97 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 290.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-012  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  1.48
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.765E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6013
 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):  5.77E-008 Pa (4.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52 
       Octanol/air (Koa) model:  5.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6093 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.824 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    :  2.496E+004
      Log Koc:  4.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.465 (BCF = 291.4)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.394E+012  hours   (3.081E+011 days)
    Half-Life from Model Lake : 8.066E+013  hours   (3.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       3.67e-006       9.65         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement