ChemSpider 2D Image | 2-(Acetoacetamido)benzothiazole | C11H10N2O2S

2-(Acetoacetamido)benzothiazole

  • Molecular FormulaC11H10N2O2S
  • Average mass234.274 Da
  • Monoisotopic mass234.046295 Da
  • ChemSpider ID19595

More details:

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

2-(Acetoacetamido)benzothiazole
4692-94-8 [RN]
butanamide, N-[(2E)-2(3H)-benzothiazolylidene]-3-oxo-
Butanamide, N-2-benzothiazolyl-3-oxo- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-3-oxobutanamid [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-3-oxobutanamide [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-3-oxobutanamide [French] [ACD/IUPAC Name]
N-(2-Benzothiazolyl)-Acetoacetamide
N-2-Benzothiazolyl-3-oxobutanamide
4-27-00-04845 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022861 [DBID]
BRN 0202998 [DBID]
NSC 86136 [DBID]
NSC86136 [DBID]
ZINC00473154 [DBID]
ZINC01826806 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.27
    ACD/KOC (pH 5.5): 171.30
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.19
    ACD/KOC (pH 7.4): 169.89
    Polar Surface Area: 87 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 169.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  643.9
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -13.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8530
   Biowin2 (Non-Linear Model)     :   0.8722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5590
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 15.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  1.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2031 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.6
      Log Koc:  2.631 

 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 = 0.789 (BCF = 6.151)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+012  hours   (1.296E+011 days)
    Half-Life from Model Lake : 3.394E+013  hours   (1.414E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       5.34e-009       5.68         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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