Found 1 result

Search term: PLSPFDJCRQTOAA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yloxy)-N-(1,3-benzothiazol-2-yl)acetamide | C16H12N2O4S

2-(1,3-Benzodioxol-5-yloxy)-N-(1,3-benzothiazol-2-yl)acetamide

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID2414988

More details:

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

2-(1,3-Benzodioxol-5-yloxy)-N-(1,3-benzothiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yloxy)-N-(1,3-benzothiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yloxy)-N-(1,3-benzothiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
acetamide, 2-(1,3-benzodioxol-5-yloxy)-N-[(2Z)-2(3H)-benzothiazolylidene]-
Acetamide, 2-(1,3-benzodioxol-5-yloxy)-N-2-benzothiazolyl- [ACD/Index Name]
2-(1,3-benzodioxol-5-yloxy)-N-[(2Z)-1,3-benzothiazol-2(3H)-ylidene]acetamide
2-(1,3-benzodioxol-5-yloxy)-N-1,3-benzothiazol-2-ylacetamide
2-(2H-benzo[3,4-d]1,3-dioxolan-5-yloxy)-N-benzothiazol-2-ylacetamide
2-(Benzo[1,3]dioxol-5-yloxy)-N-(3H-benzothiazol-2-ylidene)-acetamide
2-(Benzo[1,3]dioxol-5-yloxy)-N-benzothiazol-2-yl-acetamide
More...

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

BAS 12772404 [DBID]
ZINC04503043 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.729
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.50
    ACD/KOC (pH 5.5): 1035.74
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 110.34
    ACD/KOC (pH 7.4): 998.10
    Polar Surface Area: 98 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 218.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  331.4
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12866 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.580E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2407
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1999
 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):  7.91E-007 Pa (5.93E-009 mm Hg)
  Log Koa (Koawin est  ): 14.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  96.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.8068 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.168 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.79
      Log Koc:  1.798 

 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 = 0.564 (BCF = 3.663)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.915E+011  hours   (1.631E+010 days)
    Half-Life from Model Lake : 4.271E+012  hours   (1.779E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       6.61e-006       0.58         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement