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Search term: MF = 'C_{15}H_{17}ClN_{2}O_{2}S'
ChemSpider 2D Image | 4-(4-Chlorophenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide | C15H17ClN2O2S

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

  • Molecular FormulaC15H17ClN2O2S
  • Average mass324.826 Da
  • Monoisotopic mass324.069916 Da
  • ChemSpider ID1308942

More details:

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

4-(4-Chlorophenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide [ACD/IUPAC Name]
4-(4-Chlorophénoxy)-N-(4,5-diméthyl-1,3-thiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
4-(4-Chlorphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(4-chlorophenoxy)-N-(4,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
4-(4-Chloro-phenoxy)-N-(4,5-dimethyl-thiazol-2-yl)-butyramide
N-(4,5-dimethyl(1,3-thiazol-2-yl))-4-(4-chlorophenoxy)butanamide

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

BAS 08761124 [DBID]
ZINC01903882 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 862.68
ACD/KOC (pH 5.5): 4374.83
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 869.20
ACD/KOC (pH 7.4): 4407.85
Polar Surface Area: 79 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 251.1±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  0.681
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.034E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -11.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8619
   Biowin2 (Non-Linear Model)     :   0.9223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0127  (months      )
   Biowin4 (Primary Survey Model) :   3.3592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3379
   Biowin6 (MITI Non-Linear Model):   0.0774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0033
 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 (9.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  1.28E+004 
   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 =  28.5691 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.493 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    :  5389
      Log Koc:  3.731 

 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 = 3.006 (BCF = 1013)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+010  hours   (1.456E+009 days)
    Half-Life from Model Lake : 3.812E+011  hours   (1.588E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       1.66e-006       8.99         1000       
   Water     6.84            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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