ChemSpider 2D Image | 2-(4-Methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide | C12H12N2O3S

2-(4-Methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC12H12N2O3S
  • Average mass264.300 Da
  • Monoisotopic mass264.056854 Da
  • ChemSpider ID629636

More details:

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

2-(4-Methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphénoxy)-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-methoxyphenoxy)-N-2-thiazolyl- [ACD/Index Name]
2-(4-methoxyphenoxy)-N-1,3-thiazol-2-ylacetamide
2-(4-Methoxy-phenoxy)-N-thiazol-2-yl-acetamide
294892-70-9 [RN]
AC1LF14I
AC1Q4DNV
AGN-PC-0JVFX5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/40081704 [DBID]
BAS 00556227 [DBID]
EU-0039151 [DBID]
ZINC00123430 [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: 1.626
    Molar Refractivity: 69.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.83
    ACD/KOC (pH 5.5): 239.40
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 9.98
    ACD/KOC (pH 7.4): 161.16
    Polar Surface Area: 89 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 197.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  105.4
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  721.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -12.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0957
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5421
   Biowin6 (MITI Non-Linear Model):   0.4005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0019
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 15.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6189 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260
      Log Koc:  2.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.348 (BCF = 22.27)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+011  hours   (4.989E+009 days)
    Half-Life from Model Lake : 1.306E+012  hours   (5.442E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.31e-007       7.87         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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