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Search term: MF = 'C_{8}H_{6}INS'
ChemSpider 2D Image | 5-Iodo-2-methyl-benzothiazole | C8H6INS

5-Iodo-2-methyl-benzothiazole

  • Molecular FormulaC8H6INS
  • Average mass275.109 Da
  • Monoisotopic mass274.926544 Da
  • ChemSpider ID541910

More details:

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

5-Iod-2-methyl-1,3-benzothiazol [German] [ACD/IUPAC Name]
5-Iodo-2-methyl-1,3-benzothiazole [ACD/IUPAC Name]
5-Iodo-2-méthyl-1,3-benzothiazole [French] [ACD/IUPAC Name]
5-Iodo-2-methyl-benzothiazole
90414-61-2 [RN]
Benzothiazole, 5-iodo-2-methyl- [ACD/Index Name]
5-Iodo-2-methylbenzo[d]thiazole
5-iodo-2-methylbenzothiazole
95%
MFCD00643249 [MDL number]

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

EU-0034790 [DBID]
ZINC00248390 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 323.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 149.4±20.4 °C
Index of Refraction: 1.740
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.09
ACD/KOC (pH 5.5): 1583.11
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.10
ACD/KOC (pH 7.4): 1583.20
Polar Surface Area: 41 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 144.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000431 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):  8.245
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.858E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0874
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.0575 Pa (0.000431 mm Hg)
  Log Koa (Koawin est  ): 9.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  0.000476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00188 
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  0.0367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9800 E-12 cm3/molecule-sec
      Half-Life =     1.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 2.290 (BCF = 195.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+004  hours   (422.9 days)
    Half-Life from Model Lake : 1.109E+005  hours   (4619 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.417           42.9         1000       
   Water     13.4            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  2.38            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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