ChemSpider 2D Image | N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]hexanamide | C20H22N2OS

N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]hexanamide

  • Molecular FormulaC20H22N2OS
  • Average mass338.466 Da
  • Monoisotopic mass338.145294 Da
  • ChemSpider ID1370426

More details:

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

Hexanamide, N-[4-(6-methyl-2-benzothiazolyl)phenyl]- [ACD/Index Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]hexanamid [German] [ACD/IUPAC Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]hexanamide [ACD/IUPAC Name]
N-[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]hexanamide [French] [ACD/IUPAC Name]
289491-06-1 [RN]
AC1LWEVO
AGN-PC-0K8MT1
AKOS000472209
Hexanoic acid [4-(6-methyl-benzothiazol-2-yl)-phenyl]-amide
MCULE-9602879970
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13155021 [DBID]
BAS 01149587 [DBID]
ZINC02063471 [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: 1.635
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17811.19
    ACD/KOC (pH 5.5): 38390.16
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 17813.03
    ACD/KOC (pH 7.4): 38394.13
    Polar Surface Area: 70 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 286.9±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-009 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):  0.132
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0649
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  1.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0279 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+005
      Log Koc:  5.231 

 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 = 3.575 (BCF = 3755)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.532E+009  hours   (3.972E+008 days)
    Half-Life from Model Lake :  1.04E+011  hours   (4.333E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.000366        8.27         1000       
   Water     5.19            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  36.5            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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