ChemSpider 2D Image | 2-(4-Isobutylphenyl)-N-(1,3-thiazol-2-yl)propanamide | C16H20N2OS

2-(4-Isobutylphenyl)-N-(1,3-thiazol-2-yl)propanamide

  • Molecular FormulaC16H20N2OS
  • Average mass288.408 Da
  • Monoisotopic mass288.129639 Da
  • ChemSpider ID2305469

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

2-(4-Isobutylphenyl)-N-(1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-(1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
2-(4-Isobutylphényl)-N-(1,3-thiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-methyl-4-(2-methylpropyl)-N-2-thiazolyl- [ACD/Index Name]
2-(4-Isobutylphenyl)-N-(2-thiazolyl)propionamide
2-(4-isobutylphenyl)-N-1,3-thiazol-2-ylpropanamide
2-(4-isobutylphenyl)-N-thiazol-2-yl-propionamide
2-(4-Isobutyl-phenyl)-N-thiazol-2-yl-propionamide
2-[4-(2-methylpropyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
59512-35-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00007945 [DBID]
BRN 0544480 [DBID]
ChemDiv2_003635 [DBID]
EU-0073568 [DBID]
MLS000526074 [DBID]
SMR000116548 [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: 1.596
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1514.27
    ACD/KOC (pH 5.5): 6573.68
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1493.63
    ACD/KOC (pH 7.4): 6484.08
    Polar Surface Area: 70 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 249.4±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  0.8971
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0848
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9121
 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):  8.59E-005 Pa (6.44E-007 mm Hg)
  Log Koa (Koawin est  ): 15.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.558 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6005 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 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 = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.217E+008  hours   (3.424E+007 days)
    Half-Life from Model Lake : 8.964E+009  hours   (3.735E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       2.06e-005       12.5         1000       
   Water     8.51            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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