ChemSpider 2D Image | 4-(4-Chloro-3,5-dimethylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide | C17H21ClN2O2S

4-(4-Chloro-3,5-dimethylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide

  • Molecular FormulaC17H21ClN2O2S
  • Average mass352.879 Da
  • Monoisotopic mass352.101227 Da
  • ChemSpider ID1281279

More details:

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

4-(4-Chlor-3,5-dimethylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-3,5-dimethylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide [ACD/IUPAC Name]
4-(4-Chloro-3,5-diméthylphénoxy)-N-(4,5-diméthyl-1,3-thiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-chloro-3,5-dimethylphenoxy)-N-(4,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
4-(4-chloro-3,5-dimethylphenoxy)-N-(4,5-dimethylthiazol-2-yl)butanamide
786661-14-1 [RN]
N-(4,5-dimethyl(1,3-thiazol-2-yl))-4-(4-chloro-3,5-dimethylphenoxy)butanamide

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

ZINC01787160 [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: 1.597
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3003.71
ACD/KOC (pH 5.5): 10685.10
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3026.49
ACD/KOC (pH 7.4): 10766.14
Polar Surface Area: 79 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 283.7±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.05371
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9579
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8010  (months      )
   Biowin4 (Primary Survey Model) :   3.1817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3209
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5560
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 17.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3523 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.473E+004
      Log Koc:  4.168 

 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 = 3.848 (BCF = 7053)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.989E+010  hours   (1.245E+009 days)
    Half-Life from Model Lake :  3.26E+011  hours   (1.358E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       5.02e-006       3.93         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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