ChemSpider 2D Image | 4-Hydroxy-5-undecyl-1,3-benzothiazole-6,7-dione | C18H25NO3S

4-Hydroxy-5-undecyl-1,3-benzothiazole-6,7-dione

  • Molecular FormulaC18H25NO3S
  • Average mass335.461 Da
  • Monoisotopic mass335.155518 Da
  • ChemSpider ID2284364

More details:

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

4-Hydroxy-5-undecyl-1,3-benzothiazol-6,7-dion [German] [ACD/IUPAC Name]
4-Hydroxy-5-undecyl-1,3-benzothiazole-6,7-dione [ACD/IUPAC Name]
4-Hydroxy-5-undécyl-1,3-benzothiazole-6,7-dione [French] [ACD/IUPAC Name]
6,7-Benzothiazoledione, 4-hydroxy-5-undecyl- [ACD/Index Name]
3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL
4,7-Benzothiazoledione, 6-hydroxy-5-undecyl- [ACD/Index Name]
43152-58-5 [RN]
6-Hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione [ACD/IUPAC Name]
6-Hydroxy-5-undecyl-4,7-benzothiazoledione
UHD

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 489.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 250.0±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 512.51
ACD/KOC (pH 5.5): 1533.28
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 26.45
Polar Surface Area: 96 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 284.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-012  (Modified Grain method)
    Subcooled liquid VP: 2.64E-010 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):  0.1062
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.7697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.1519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7360
 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):  3.52E-008 Pa (2.64E-010 mm Hg)
  Log Koa (Koawin est  ): 17.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.2 
       Octanol/air (Koa) model:  1.25E+005 
   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 =  53.6092 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  436.7
      Log Koc:  2.640 

 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 = 2.676 (BCF = 474.1)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.662E+010  hours   (1.943E+009 days)
    Half-Life from Model Lake : 5.086E+011  hours   (2.119E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00124         1.42         1000       
   Water     8.04            360          1000       
   Soil      56.6            720          1000       
   Sediment  35.4            3.24e+003    0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


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