ChemSpider 2D Image | N-[4-(4-Isopropoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide | C17H22N2O2S

N-[4-(4-Isopropoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

  • Molecular FormulaC17H22N2O2S
  • Average mass318.434 Da
  • Monoisotopic mass318.140198 Da
  • ChemSpider ID1282778

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

N-[4-(4-Isopropoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[4-(4-Isopropoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[4-(4-Isopropoxyphényl)-1,3-thiazol-2-yl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[4-[4-(1-methylethoxy)phenyl]-2-thiazolyl]- [ACD/Index Name]
2,2-dimethyl-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]propanamide
2,2-dimethyl-N-{4-[4-(methylethoxy)phenyl](1,3-thiazol-2-yl)}propanamide
2,2-dimethyl-N-{4-[4-(propan-2-yloxy)phenyl]-1,3-thiazol-2-yl}propanamide
691366-60-6 [RN]
AC1LUE7J
AGN-PC-0K6ξ5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01790999 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.572
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 859.64
    ACD/KOC (pH 5.5): 4383.30
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 857.02
    ACD/KOC (pH 7.4): 4369.94
    Polar Surface Area: 79 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 277.5±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.6E-008 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):  0.5499
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -11.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7541
   Biowin2 (Non-Linear Model)     :   0.8460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1710  (months      )
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1467
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9289
 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):  1.28E-005 Pa (9.6E-008 mm Hg)
  Log Koa (Koawin est  ): 16.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  6.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3945 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6980
      Log Koc:  3.844 

 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 = 3.123 (BCF = 1329)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+010  hours   (5.296E+008 days)
    Half-Life from Model Lake : 1.387E+011  hours   (5.777E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       4.32e-006       8.45         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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