ChemSpider 2D Image | 2-Chloro-N-[5-(3-methylbenzyl)-1,3-thiazol-2-yl]acetamide | C13H13ClN2OS

2-Chloro-N-[5-(3-methylbenzyl)-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC13H13ClN2OS
  • Average mass280.773 Da
  • Monoisotopic mass280.043701 Da
  • ChemSpider ID1876580

More details:

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

2-Chlor-N-[5-(3-methylbenzyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[5-(3-methylbenzyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[5-(3-méthylbenzyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-{5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl}acetamide
450360-89-1 [RN]
Acetamide, 2-chloro-N-[5-[(3-methylphenyl)methyl]-2-thiazolyl]- [ACD/Index Name]
2-Chloro-N-[4-chloro-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylsulfamoyl)-phenyl]-propionamide
MFCD02279389 [MDL number]

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

ZINC03399290 [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: 1.635
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.24
ACD/KOC (pH 5.5): 1874.68
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 111.06
ACD/KOC (pH 7.4): 787.91
Polar Surface Area: 70 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 212.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  3.853
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2364 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.108E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.7339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2016  (months      )
   Biowin4 (Primary Survey Model) :   3.4104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6912
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8045 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4413
      Log Koc:  3.645 

 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 = 2.559 (BCF = 362.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.454E+009  hours   (2.689E+008 days)
    Half-Life from Model Lake : 7.041E+010  hours   (2.934E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       2.89e-006       16.2         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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