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ChemSpider 2D Image | (1E)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone | C14H17NO2S

(1E)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone

  • Molecular FormulaC14H17NO2S
  • Average mass263.355 Da
  • Monoisotopic mass263.097992 Da
  • ChemSpider ID664099

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-yliden)-2-butanon [German] [ACD/IUPAC Name]
(1E)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone [ACD/IUPAC Name]
(1E)-1-(3-Éthyl-5-méthoxy-1,3-benzothiazol-2(3H)-ylidène)-2-butanone [French] [ACD/IUPAC Name]
2-Butanone, 1-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)-, (1E)- [ACD/Index Name]

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

MLS000518848 [DBID]
SMR000129268 [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: 398.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.8±27.9 °C
Index of Refraction: 1.626
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.10
ACD/KOC (pH 5.5): 613.66
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.10
ACD/KOC (pH 7.4): 613.66
Polar Surface Area: 55 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 218.0±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-006  (Modified Grain method)
    Subcooled liquid VP: 5.34E-005 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):  17.31
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5556
   Biowin2 (Non-Linear Model)     :   0.2389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9992
 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):  0.00712 Pa (5.34E-005 mm Hg)
  Log Koa (Koawin est  ): 8.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.000228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.0179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9408 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.6
      Log Koc:  2.328 

 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 = 2.060 (BCF = 114.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9503  hours   (396 days)
    Half-Life from Model Lake : 1.038E+005  hours   (4325 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0713          1.79         1000       
   Water     17.4            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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