ChemSpider 2D Image | OM137 | C13H14N4O3S

OM137

  • Molecular FormulaC13H14N4O3S
  • Average mass306.340 Da
  • Monoisotopic mass306.078674 Da
  • ChemSpider ID12250785

  • Double-bond stereo - Double-bond stereo

More details:

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

292170-13-9 [RN]
2-Amino-N'-(4-hydroxy-3-methoxybenzylidene)-4-methyl-1,3-thiazole-5-carbohydrazide [ACD/IUPAC Name]
2-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylen]-4-methyl-1,3-thiazol-5-carbohydrazid [German] [ACD/IUPAC Name]
2-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-4-methyl-1,3-thiazole-5-carbohydrazide [ACD/IUPAC Name]
2-Amino-N'-[(E)-(4-hydroxy-3-méthoxyphényl)méthylène]-4-méthyl-1,3-thiazole-5-carbohydrazide [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-amino-4-methyl-, 2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
5-Thiazolecarboxylic acid, 2-amino-4-methyl-, 2-[(4-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD02086738
OM137
OM-137
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 68.61
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.63
ACD/KOC (pH 7.4): 69.00
Polar Surface Area: 138 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 209.6±7.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-010 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):  583.1
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.099e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -19.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1125
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 20.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  2.38E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0677 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2110
      Log Koc:  3.324 

 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 = 0.460 (BCF = 2.883)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+018  hours   (5.233E+016 days)
    Half-Life from Model Lake :  1.37E+019  hours   (5.708E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.44e-011       5.7          1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement