ChemSpider 2D Image | Methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate | C14H14N2O3S

Methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate

  • Molecular FormulaC14H14N2O3S
  • Average mass290.338 Da
  • Monoisotopic mass290.072510 Da
  • ChemSpider ID522167

More details:

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

4-Oxo-4-[(4-phényl-1,3-thiazol-2-yl)amino]butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(4-phenyl-2-thiazolyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate [ACD/IUPAC Name]
Methyl-4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoat [German] [ACD/IUPAC Name]
81093-58-5 [RN]
AC1LCI3E
AGN-PC-0JTL1L
ARONIS021735
Butanedioic acid, monoamide, N-(4-phenyl-2-thiazolyl)-, methyl ester
methyl 3-[N-(4-phenyl-1,3-thiazol-2-yl)carbamoyl]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12249066 [DBID]
BAS 02057360 [DBID]
EU-0041920 [DBID]
IFLab1_005717 [DBID]
MLS000103407 [DBID]
SMR000015528 [DBID]
ZINC00038860 [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: 1.608
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.34
ACD/KOC (pH 5.5): 646.91
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 55.52
ACD/KOC (pH 7.4): 605.23
Polar Surface Area: 97 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 223.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  76.92
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  348.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.350E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1217
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4673
   Biowin6 (MITI Non-Linear Model):   0.2840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0581
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 16.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  2.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8681 E-12 cm3/molecule-sec
      Half-Life =     1.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  752.5
      Log Koc:  2.876 

 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 = 1.337 (BCF = 21.72)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.324E+011  hours   (3.885E+010 days)
    Half-Life from Model Lake : 1.017E+013  hours   (4.238E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.02e-007       37.4         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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