ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide | C18H21ClN2O2S

4-(4-Chloro-2-methylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

  • Molecular FormulaC18H21ClN2O2S
  • Average mass364.889 Da
  • Monoisotopic mass364.101227 Da
  • ChemSpider ID3730348

More details:

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

4-(4-Chlor-2-methylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-(4,5,6,7-tetrahydro-2-benzothiazolyl)- [ACD/Index Name]
4-(4-Chloro-2-methyl-phenoxy)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-butyramide
590377-72-3 [RN]
AC1NCLXT
AGN-PC-0LCUPE
AKOS003333538
MCULE-2591623754
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41695117 [DBID]
ZINC04472802 [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: 1.621
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4277.25
    ACD/KOC (pH 5.5): 13763.69
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4307.26
    ACD/KOC (pH 7.4): 13860.27
    Polar Surface Area: 79 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 281.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.1288
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8423
   Biowin2 (Non-Linear Model)     :   0.8689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9219  (months      )
   Biowin4 (Primary Survey Model) :   3.3000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1695
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0180
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5749 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.06E+004
      Log Koc:  4.486 

 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 = 3.435 (BCF = 2720)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+008  hours   (6.332E+006 days)
    Half-Life from Model Lake : 1.658E+009  hours   (6.907E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00151         7.65         1000       
   Water     4.62            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.7            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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