ChemSpider 2D Image | methyl 3-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}propanoate | C19H18N2O3S

methyl 3-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}propanoate

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID874751

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

4-{[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]amino}-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-(6-methyl-2-benzothiazolyl)phenyl]amino]-4-oxo-, methyl ester [ACD/Index Name]
methyl 3-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}propanoate
Methyl 4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
Methyl-4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
359010-86-9 [RN]
AC1LK6O7
AGN-PC-0JZD6A
ARONIS000585
DKYCFTOZRVHPNI-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40887326 [DBID]
BAS 03839866 [DBID]
IFLab1_005963 [DBID]
ZINC00673850 [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: 1.650
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 510.24
    ACD/KOC (pH 5.5): 3018.68
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 510.29
    ACD/KOC (pH 7.4): 3018.96
    Polar Surface Area: 97 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 273.9±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  4.731
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.022E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0178
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3263
   Biowin6 (MITI Non-Linear Model):   0.0873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6273
 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):  1.15E-007 Pa (8.64E-010 mm Hg)
  Log Koa (Koawin est  ): 17.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  2.18E+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 =  25.1652 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 122)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.585E+012  hours   (3.994E+011 days)
    Half-Life from Model Lake : 1.046E+014  hours   (4.357E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.4e-006        10.2         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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