ChemSpider 2D Image | MFCD00033486 | C16H14N2OS

MFCD00033486

  • Molecular FormulaC16H14N2OS
  • Average mass282.360 Da
  • Monoisotopic mass282.082672 Da
  • ChemSpider ID691455

More details:

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

10205-61-5 [RN]
4'-(6-METHYL-2-BENZOTHIAZOLYL)ACETANILIDE
Acetamide, N-[4-(6-methyl-2-benzothiazolyl)phenyl]- [ACD/Index Name]
MFCD00033486
N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)acetamide
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-(6-methylbenzothiazol-2-yl)phenyl]acetamide
N-[4-(6-Methyl-benzothiazol-2-yl)-phenyl]-acetamide

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

BIM-0015441.P001 [DBID]
CBMicro_015450 [DBID]
ZINC00291221 [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: 1.688
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.89
    ACD/KOC (pH 5.5): 2521.84
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.95
    ACD/KOC (pH 7.4): 2522.18
    Polar Surface Area: 70 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 220.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  13.42
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.970E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.9062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8511
 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):  4.15E-006 Pa (3.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0588 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.404E+004
      Log Koc:  4.147 

 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 = 2.062 (BCF = 115.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+010  hours   (1.129E+009 days)
    Half-Life from Model Lake : 2.957E+011  hours   (1.232E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       1.09e-005       11.1         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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