ChemSpider 2D Image | 2-(2-Bromo-4-methylphenoxy)-N-(1,3-thiazol-2-yl)acetamide | C12H11BrN2O2S

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

  • Molecular FormulaC12H11BrN2O2S
  • Average mass327.197 Da
  • Monoisotopic mass325.972443 Da
  • ChemSpider ID625912

More details:

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

2-(2-Brom-4-methylphenoxy)-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-methylphenoxy)-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(2-Bromo-4-méthylphénoxy)-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-bromo-4-methylphenoxy)-N-2-thiazolyl- [ACD/Index Name]
2-(2-bromo-4-methylphenoxy)-N-1,3-thiazol-2-ylacetamide

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

EU-0036776 [DBID]
ZINC00115739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.98
ACD/KOC (pH 5.5): 1740.58
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 168.47
ACD/KOC (pH 7.4): 1237.36
Polar Surface Area: 79 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 206.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  3.157
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1529  (months      )
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3767
 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):  4.76E-005 Pa (3.57E-007 mm Hg)
  Log Koa (Koawin est  ): 15.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.063 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8796 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978.1
      Log Koc:  2.990 

 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 = 2.392 (BCF = 246.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+010  hours   (7.467E+008 days)
    Half-Life from Model Lake : 1.955E+011  hours   (8.145E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.15e-006       12.3         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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