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ChemSpider 2D Image | 2-{3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-chloro-4-methyl-1,3lambda~5~-thiazol-5-yl}ethanol | C12H17ClN4OS

2-{3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-chloro-4-methyl-1,3λ5-thiazol-5-yl}ethanol

  • Molecular FormulaC12H17ClN4OS
  • Average mass300.808 Da
  • Monoisotopic mass300.081146 Da
  • ChemSpider ID10468449

More details:





Date of deprecation: 11:20, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

67-03-8 [RN]
Thiamine HCl

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 100 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    MP  (exp database):  248 dec deg C
    Subcooled liquid VP: 4.85E-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):  1e+006
       log Kow used: -3.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); approx.

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  MERCK INDEX (1996); approx.

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.283E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.93  (KowWin est)
  Log Kaw used:  -20.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.4205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  6.47E-007 Pa (4.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64 
       Octanol/air (Koa) model:  8.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7544 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.7
      Log Koc:  2.126 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+019  hours   (5.135E+017 days)
    Half-Life from Model Lake : 1.344E+020  hours   (5.602E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.3e-012        13           1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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