ChemSpider 2D Image | (3E)-3-(1,3-Benzothiazol-2(3H)-ylidene)-8-{[bis(2-hydroxyethyl)amino]methyl}-2H-chromene-2,7(3H)-dione | C21H20N2O5S

(3E)-3-(1,3-Benzothiazol-2(3H)-ylidene)-8-{[bis(2-hydroxyethyl)amino]methyl}-2H-chromene-2,7(3H)-dione

  • Molecular FormulaC21H20N2O5S
  • Average mass412.459 Da
  • Monoisotopic mass412.109283 Da
  • ChemSpider ID4597095

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(1,3-Benzothiazol-2(3H)-yliden)-8-{[bis(2-hydroxyethyl)amino]methyl}-2H-chromen-2,7(3H)-dion [German] [ACD/IUPAC Name]
(3E)-3-(1,3-Benzothiazol-2(3H)-ylidene)-8-{[bis(2-hydroxyethyl)amino]methyl}-2H-chromene-2,7(3H)-dione [ACD/IUPAC Name]
(3E)-3-(1,3-Benzothiazol-2(3H)-ylidène)-8-{[bis(2-hydroxyéthyl)amino]méthyl}-2H-chromène-2,7(3H)-dione [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2,7(3H)-dione, 3-(2(3H)-benzothiazolylidene)-8-[[bis(2-hydroxyethyl)amino]methyl]-, (3E)- [ACD/Index Name]

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

AIDS352039 [DBID]
AIDS-352039 [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: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.730
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 54.35
Polar Surface Area: 124 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 273.6±5.0 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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-018  (Modified Grain method)
    Subcooled liquid VP: 1.26E-015 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):  5.84e+004
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.2467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9434
 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):  1.68E-013 Pa (1.26E-015 mm Hg)
  Log Koa (Koawin est  ): 16.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+007 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1293 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.122500 E-17 cm3/molecule-sec
      Half-Life =     0.540 Days (at 7E11 mol/cm3)
      Half-Life =     12.958 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.87
      Log Koc:  1.252 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.315E+015  hours   (3.465E+014 days)
    Half-Life from Model Lake : 9.071E+016  hours   (3.78E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00271         1.09         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 957 hr

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