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ChemSpider 2D Image | 2-(4-Amino-3-iodophenyl)-1,3-benzothiazol-6-ol | C13H9IN2OS

2-(4-Amino-3-iodophenyl)-1,3-benzothiazol-6-ol

  • Molecular FormulaC13H9IN2OS
  • Average mass368.193 Da
  • Monoisotopic mass367.948029 Da
  • ChemSpider ID8627052

More details:






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

2-(4-Amino-3-iodophenyl)-1,3-benzothiazol-6-ol [ACD/IUPAC Name]
2-(4-Amino-3-iodophényl)-1,3-benzothiazol-6-ol [French] [ACD/IUPAC Name]
2-(4-Amino-3-iodphenyl)-1,3-benzothiazol-6-ol [German] [ACD/IUPAC Name]
6-Benzothiazolol, 2-(4-amino-3-iodophenyl)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 535.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 277.9±32.9 °C
Index of Refraction: 1.815
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.95
ACD/KOC (pH 5.5): 1662.89
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 200.46
ACD/KOC (pH 7.4): 1501.95
Polar Surface Area: 87 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 194.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-009 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):  12.57
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.871 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3043
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0664
 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):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0967 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.727E+004
      Log Koc:  4.436 

 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 = 2.151 (BCF = 141.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.585E+012  hours   (1.911E+011 days)
    Half-Life from Model Lake : 5.002E+013  hours   (2.084E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       4.02e-007       5.45         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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