ChemSpider 2D Image | 2-(4-Isopropyl-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide | C26H26N2O2S

2-(4-Isopropyl-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

  • Molecular FormulaC26H26N2O2S
  • Average mass430.562 Da
  • Monoisotopic mass430.171509 Da
  • ChemSpider ID1273552

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

2-(4-Isopropyl-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropyl-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Isopropyl-3-méthylphénoxy)-N-[4-(6-méthyl-1,3-benzothiazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(6-methyl-2-benzothiazolyl)phenyl]-2-[3-methyl-4-(1-methylethyl)phenoxy]- [ACD/Index Name]
347364-66-3 [RN]
AC1LTKBX
AGN-PC-0K6ROL
BKYRTSUSODSPTO-UHFFFAOYSA-N
MolPort-000-662-258
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/15339340 [DBID]
ZINC01770638 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 129.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.46
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 46792.73
    ACD/KOC (pH 5.5): 76645.34
    ACD/LogD (pH 7.4): 6.45
    ACD/BCF (pH 7.4): 46796.48
    ACD/KOC (pH 7.4): 76651.48
    Polar Surface Area: 79 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 355.6±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-014  (Modified Grain method)
    Subcooled liquid VP: 9.79E-012 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):  0.001109
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0486
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9108  (months      )
   Biowin4 (Primary Survey Model) :   3.3035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0414
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4661
 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):  1.31E-009 Pa (9.79E-012 mm Hg)
  Log Koa (Koawin est  ): 20.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+003 
       Octanol/air (Koa) model:  5.25E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1958 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.026E+006
      Log Koc:  6.307 

 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 = 4.373 (BCF = 2.36e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.083E+011  hours   (2.118E+010 days)
    Half-Life from Model Lake : 5.545E+012  hours   (2.311E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000895        2.64         1000       
   Water     1.23            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.11e+003 hr

    Click to predict properties on the Chemicalize site


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