ChemSpider 2D Image | MFCD03303089 | C12H13N3O2S2

MFCD03303089

  • Molecular FormulaC12H13N3O2S2
  • Average mass295.380 Da
  • Monoisotopic mass295.044922 Da
  • ChemSpider ID756525

More details:

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

422302-82-7 [RN]
4-Amino-3-(4-ethoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-3-(4-ethoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
4-Amino-3-(4-éthoxyphényl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
5-Thiazolecarboxamide, 4-amino-3-(4-ethoxyphenyl)-2,3-dihydro-2-thioxo- [ACD/Index Name]
MFCD03303089
4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
4-amino-3-(4-ethoxyphenyl)-2-thioxo-1,3-thiazoline-5-carboxamide
4-Amino-3-(4-ethoxyphenyl)-2-thioxo-2,3-dihydrothiazole-5-carboxamide

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

ChemDiv1_013969 [DBID]
EU-0094660 [DBID]
ZINC00425144 [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: 496.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±31.5 °C
    Index of Refraction: 1.738
    Molar Refractivity: 80.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.16
    ACD/KOC (pH 5.5): 38.70
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.16
    ACD/KOC (pH 7.4): 38.70
    Polar Surface Area: 139 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 84.6±5.0 dyne/cm
    Molar Volume: 198.9±5.0 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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-011  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  382.2
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1824
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9410  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2278
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1882
 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):  8.71E-007 Pa (6.53E-009 mm Hg)
  Log Koa (Koawin est  ): 11.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  0.0402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9826 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.92
      Log Koc:  1.851 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.699E+009  hours   (1.541E+008 days)
    Half-Life from Model Lake : 4.036E+010  hours   (1.682E+009 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       0.000754        4.46         1000       
   Water     45.3            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr

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