ChemSpider 2D Image | 3-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-(1,3-thiazol-2-yl)benzamide | C22H23N3O3S

3-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-(1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID951000

More details:






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

3-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-(1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-(1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
3-({2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}amino)-N-(1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]-N-2-thiazolyl- [ACD/Index Name]
296896-52-1 [RN]
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
3-[2-(4-tert-Butyl-phenoxy)-acetylamino]-N-thiazol-2-yl-benzamide
3-{[(4-tert-butylphenoxy)acetyl]amino}-N-(1,3-thiazol-2-yl)benzamide
3-{[(4-tert-butylphenoxy)acetyl]amino}-N-1,3-thiazol-2-ylbenzamide
benzamide, 3-[[[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]-N-2-thiazolyl-

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

BAS 01169897 [DBID]
BIM-0008908.P001 [DBID]
CBMicro_008662 [DBID]
EU-0018665 [DBID]
ZINC00852557 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1221.32
ACD/KOC (pH 5.5): 5599.74
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 440.59
ACD/KOC (pH 7.4): 2020.09
Polar Surface Area: 109 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 319.2±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.09786
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.781E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9209
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9156  (months      )
   Biowin4 (Primary Survey Model) :   3.5915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1428
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6229
 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):  8.71E-010 Pa (6.53E-012 mm Hg)
  Log Koa (Koawin est  ): 19.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  7.45E+006 
   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 =  44.7213 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.870 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    :  3.423E+004
      Log Koc:  4.534 

 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 = 3.300 (BCF = 1996)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.478E+012  hours   (3.949E+011 days)
    Half-Life from Model Lake : 1.034E+014  hours   (4.308E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000122        5.74         1000       
   Water     5.38            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr




                    

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