ChemSpider 2D Image | (5E)-2-Amino-5-(3-hydroxy-4-methoxybenzylidene)-1,3-thiazol-4(5H)-one | C11H10N2O3S

(5E)-2-Amino-5-(3-hydroxy-4-methoxybenzylidene)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC11H10N2O3S
  • Average mass250.274 Da
  • Monoisotopic mass250.041214 Da
  • ChemSpider ID4689986

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-Amino-5-(3-hydroxy-4-methoxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-Amino-5-(3-hydroxy-4-methoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-Amino-5-(3-hydroxy-4-méthoxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-amino-5-[(3-hydroxy-4-methoxyphenyl)methylene]-, (5E)- [ACD/Index Name]
5-(3-Hydroxy-4-methoxy-benzylidene)-2-imino-thiazolidin-4-one
5-[(3-hydroxy-4-methoxyphenyl)methylene]-2-imino-1,3-thiazolidin-4-one

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

BAS 01827033 [DBID]
ZINC04743063 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 498.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 255.2±31.5 °C
Index of Refraction: 1.680
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.52
ACD/KOC (pH 5.5): 67.51
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 65.92
Polar Surface Area: 110 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 168.9±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-007 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):  1.329e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -16.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8761
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2583
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6554
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 16.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  9.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1878 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.45E+004
      Log Koc:  4.161 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.293E+014  hours   (3.039E+013 days)
    Half-Life from Model Lake : 7.956E+015  hours   (3.315E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.14e-010       2.55         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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