ChemSpider 2D Image | Methyl 2-{[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate | C12H13N3O4S

Methyl 2-{[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC12H13N3O4S
  • Average mass295.314 Da
  • Monoisotopic mass295.062683 Da
  • ChemSpider ID1663980

More details:

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

2-{[(3,5-Diméthyl-1,2-oxazol-4-yl)carbonyl]amino}-4-méthyl-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[(3,5-dimethyl-4-isoxazolyl)carbonyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]amino}-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
777868-49-2 [RN]
methyl 2-(3,5-dimethyl-1,2-oxazole-4-amido)-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-(3,5-dimethylisoxazole-4-carboxamido)-4-methylthiazole-5-carboxylate
methyl 2-[(3,5-dimethylisoxazol-4-yl)carbonylamino]-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-{[(3,5-dimethyl-4-isoxazolyl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
MFCD06625158

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

ZINC02872839 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 7.76
ACD/KOC (pH 5.5): 123.94
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.47
Polar Surface Area: 123 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 213.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  191.2
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -14.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1553
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4287
   Biowin6 (MITI Non-Linear Model):   0.1510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7548
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 16.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  1.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1256 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226
      Log Koc:  2.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.954 (BCF = 9.004)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+013  hours   (5.293E+011 days)
    Half-Life from Model Lake : 1.386E+014  hours   (5.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       3.55e-009       23.1         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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