Found 3731 results

Search term: MF = 'C_{15}H_{23}N_{3}O_{4}S'

ChemSpider 2D Image | Ethyl 2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate | C15H23N3O4S

Ethyl 2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID4971510

More details:






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

2-{[2-(2,6-Diméthyl-4-morpholinyl)acétyl]amino}-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[2-(2,6-dimethyl-4-morpholinyl)acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(2,6-dimethyl-4-morpholinyl)acetyl]amino}-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
2-[2-(2,6-Dimethyl-morpholin-4-yl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
889588-48-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
ethyl 2-(2-(2,6-dimethylmorpholino)acetamido)-4-methylthiazole-5-carboxylate
ethyl 2-[2-(2,6-dimethylmorpholin-4-yl)acetylamino]-4-methyl-1,3-thiazole-5-carboxylate
ethyl 2-{[(2,6-dimethylmorpholin-4-yl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.549
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.14
ACD/KOC (pH 5.5): 226.32
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 218.98
Polar Surface Area: 109 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 280.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-010  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  211.6
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0361e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -15.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4714
   Biowin2 (Non-Linear Model)     :   0.4641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1923  (months      )
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6117
 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):  6.77E-006 Pa (5.08E-008 mm Hg)
  Log Koa (Koawin est  ): 17.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  7.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5266 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.29
      Log Koc:  1.877 

 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 = 0.669 (BCF = 4.666)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.186E+014  hours   (9.106E+012 days)
    Half-Life from Model Lake : 2.384E+015  hours   (9.934E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       9.9e-010        2.03         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement