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Search term: MF = 'C_{15}H_{17}ClN_{2}O_{2}S'
ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide | C15H17ClN2O2S

2-(4-Chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

  • Molecular FormulaC15H17ClN2O2S
  • Average mass324.826 Da
  • Monoisotopic mass324.069916 Da
  • ChemSpider ID2205394

More details:

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

2-(4-Chlor-2-methylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-N-(4,5-diméthyl-1,3-thiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
(2S)-2-(4-Chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
2-(4-Chloro-2-methyl-phenoxy)-N-(4,5-dimethyl-thiazol-2-yl)-propionamide
352702-57-9 [RN]
AC1MG8E8
AGN-PC-0JXRRP
AKOS002934161
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12384190 [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: 1.611
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1037.90
    ACD/KOC (pH 5.5): 4998.76
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 768.80
    ACD/KOC (pH 7.4): 3702.75
    Polar Surface Area: 79 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 251.3±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.2702
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.306E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9379  (months      )
   Biowin4 (Primary Survey Model) :   3.2907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1726
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6031
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  6.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9105 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4330
      Log Koc:  3.637 

 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 = 3.368 (BCF = 2331)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.928E+009  hours   (2.47E+008 days)
    Half-Life from Model Lake : 6.467E+010  hours   (2.695E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       5.69e-006       13.6         1000       
   Water     4.99            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  27.6            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

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