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ChemSpider 2D Image | icoduline | C10H10N2OS

icoduline

  • Molecular FormulaC10H10N2OS
  • Average mass206.264 Da
  • Monoisotopic mass206.051376 Da
  • ChemSpider ID143691

More details:

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

138511-81-6 [RN]
5-Methyl-2-(1,3-thiazol-2-ylamino)phenol [ACD/IUPAC Name]
5-Methyl-2-(1,3-thiazol-2-ylamino)phenol [German] [ACD/IUPAC Name]
5-Méthyl-2-(1,3-thiazol-2-ylamino)phénol [French] [ACD/IUPAC Name]
5-methyl-2-(2-thiazolylamino)phenol
icodulina [Spanish] [INN]
icoduline [INN]
icoduline [French] [INN]
icodulinum [Latin] [INN]
Phenol, 5-methyl-2-(2-thiazolylamino)- [ACD/Index Name]
More...

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

6994 [DBID]
H91334173C [DBID]
UNII:H91334173C [DBID]
UNII-H91334173C [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 348.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 164.3±30.7 °C
Index of Refraction: 1.696
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.43
ACD/KOC (pH 5.5): 515.74
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.71
ACD/KOC (pH 7.4): 519.04
Polar Surface Area: 73 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 152.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-005 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):  147.1
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  685.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.4154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0876
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2099
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 14.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  50.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2740
      Log Koc:  3.438 

 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 = 1.501 (BCF = 31.69)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.8E+009  hours   (4.083E+008 days)
    Half-Life from Model Lake : 1.069E+011  hours   (4.455E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       6.86e-007       1.28         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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