ChemSpider 2D Image | N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide | C19H17ClN2O3S

N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide

  • Molecular FormulaC19H17ClN2O3S
  • Average mass388.868 Da
  • Monoisotopic mass388.064850 Da
  • ChemSpider ID948308

More details:

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

Acetamide, N-[5-[(2-chlorophenyl)methyl]-2-thiazolyl]-2-(2-methoxyphenoxy)- [ACD/Index Name]
N-[5-(2-Chlorbenzyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(2-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
301176-45-4 [RN]
N-(5-(2-chlorobenzyl)thiazol-2-yl)-2-(2-methoxyphenoxy)acetamide
N-[5-(2-Chloro-benzyl)-thiazol-2-yl]-2-(2-methoxy-phenoxy)-acetamide
N-[5-[(2-CHLOROPHENYL)METHYL]-1,3-THIAZOL-2-YL]-2-(2-METHOXYPHENOXY)ACETAMIDE
N-{5-[(2-chlorophenyl)methyl](1,3-thiazol-2-yl)}-2-(2-methoxyphenoxy)acetamide
N-{5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl}-2-(2-methoxyphenoxy)acetamide

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

BAS 01055674 [DBID]
EU-0070618 [DBID]
ZINC00848365 [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: 1.640
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1512.27
ACD/KOC (pH 5.5): 6560.49
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1125.50
ACD/KOC (pH 7.4): 4882.61
Polar Surface Area: 89 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 289.0±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.1773
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9086
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8879  (months      )
   Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1466
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8123
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 18.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  1.25E+006 
   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 =  28.1287 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.995E+004
      Log Koc:  4.476 

 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 = 3.182 (BCF = 1522)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+012  hours   (9.163E+010 days)
    Half-Life from Model Lake : 2.399E+013  hours   (9.996E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       2.1e-006        9.13         1000       
   Water     6               1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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