ChemSpider 2D Image | Methyl 4-methyl-2-{[(1-naphthyloxy)acetyl]amino}-1,3-thiazole-5-carboxylate | C18H16N2O4S

Methyl 4-methyl-2-{[(1-naphthyloxy)acetyl]amino}-1,3-thiazole-5-carboxylate

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID1104034

More details:






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

4-Méthyl-2-{[2-(1-naphtyloxy)acétyl]amino}-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[[2-(1-naphthalenyloxy)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-methyl-2-{[(1-naphthyloxy)acetyl]amino}-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Methyl-4-methyl-2-{[(1-naphthyloxy)acetyl]amino}-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
4-Methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-thiazole-5-carboxylic acid methyl ester
methyl 4-methyl-2-(2-(naphthalen-1-yloxy)acetamido)thiazole-5-carboxylate
methyl 4-methyl-2-(2-naphthyloxyacetylamino)-1,3-thiazole-5-carboxylate
methyl 4-methyl-2-[2-(naphthalen-1-yloxy)acetamido]-1,3-thiazole-5-carboxylate
methyl 4-methyl-2-{[(naphthalen-1-yloxy)acetyl]amino}-1,3-thiazole-5-carboxylate

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

BAS 03303092 [DBID]
MLS000067866 [DBID]
SMR000122476 [DBID]
ZINC01145147 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 504.47
ACD/KOC (pH 5.5): 2984.06
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 262.00
ACD/KOC (pH 7.4): 1549.77
Polar Surface Area: 106 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 261.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-009 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):  1.661
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4753
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 18.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  8.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0267 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3208
      Log Koc:  3.506 

 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 = 2.485 (BCF = 305.8)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+013  hours   (4.936E+011 days)
    Half-Life from Model Lake : 1.292E+014  hours   (5.385E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       4.76e-007       1.25         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement