ChemSpider 2D Image | Meloxicam impurity B | C4H6N2S

Meloxicam impurity B

  • Molecular FormulaC4H6N2S
  • Average mass114.169 Da
  • Monoisotopic mass114.025169 Da
  • ChemSpider ID312333

More details:






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

2-Amino-5-methylthiazole
2-AMINO-5-METHYL-THIAZOLE
2-Thiazolamine, 5-methyl- [ACD/Index Name]
423-800-5 [EINECS]
5-Methyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-Methyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-Méthyl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-Methyl-2-thiazolamine
7305-71-7 [RN]
Meloxicam impurity B
More...

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

7RAB78AF2P [DBID]
MFCD00078317 [DBID]
08652_FLUKA [DBID]
10874_FLUKA [DBID]
380563_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC523150 [DBID]
UNII:7RAB78AF2P [DBID]
UNII-7RAB78AF2P [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 232.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.4±18.7 °C
Index of Refraction: 1.618
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 36.20
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 65.64
Polar Surface Area: 67 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 90.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0682  (Modified Grain method)
    Subcooled liquid VP: 0.107 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):  7073
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5141
   Biowin2 (Non-Linear Model)     :   0.5144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2645
   Biowin6 (MITI Non-Linear Model):   0.1723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0911
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 8.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  9.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.0075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1238 E-12 cm3/molecule-sec
      Half-Life =     1.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.32
      Log Koc:  1.595 

 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 = 0.357 (BCF = 2.277)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+005  hours   (1.749E+004 days)
    Half-Life from Model Lake :  4.58E+006  hours   (1.908E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0176          41.9         1000       
   Water     35.4            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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