ChemSpider 2D Image | 6-iodobenzo[d]thiazole | C7H4INS

6-iodobenzo[d]thiazole

  • Molecular FormulaC7H4INS
  • Average mass261.083 Da
  • Monoisotopic mass260.910919 Da
  • ChemSpider ID11498213

More details:

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

654070-00-5 [RN]
6-iodobenzo[d]thiazole
"6-IODO-1,3-BENZOTHIAZOLE"
"6-IODO-1,3-BENZOTHIAZOLE"|"6-IODO-1,3-BENZOTHIAZOLE"
6-Iodo-1,3-benzothiazole [ACD/IUPAC Name]
6-Iodo-Benzothiazole
6-iodo-bta
DS-5154
MFCD06659655 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 316.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 145.4±20.4 °C
    Index of Refraction: 1.773
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.22
    ACD/KOC (pH 5.5): 955.08
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.22
    ACD/KOC (pH 7.4): 955.09
    Polar Surface Area: 41 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 128.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.000881 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):  29.04
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1354
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.117 Pa (0.000881 mm Hg)
  Log Koa (Koawin est  ): 8.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000922 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6153 E-12 cm3/molecule-sec
      Half-Life =     2.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.869 (BCF = 73.94)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+004  hours   (454.7 days)
    Half-Life from Model Lake : 1.192E+005  hours   (4966 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  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       0.426           55.6         1000       
   Water     13.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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