ChemSpider 2D Image | 2,2-Dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)amino]methylene}-1,3-dioxane-4,6-dione | C16H14N2O4S

2,2-Dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)amino]methylene}-1,3-dioxane-4,6-dione

  • Molecular FormulaC16H14N2O4S
  • Average mass330.358 Da
  • Monoisotopic mass330.067413 Da
  • ChemSpider ID4372697

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[[(4-phenyl-2-thiazolyl)amino]methylene]- [ACD/Index Name]
2,2-Dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)amino]methylen}-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)amino]methylene}-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-{[(4-phényl-1,3-thiazol-2-yl)amino]méthylène}-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-DIMETHYL-5-(((4-PHENYL(2,5-THIAZOLYL))AMINO)METHYLENE)-1,3-DIOXANE-4,6-DIONE
2,2-DIMETHYL-5-(((4-PHENYL-1,3-THIAZOL-2-YL)AMINO)METHYLENE)-1,3-DIOXANE-4,6-DIONE
2,2-dimethyl-5-(((4-phenylthiazol-2-yl)amino)methylene)-1,3-dioxane-4,6-dione
2,2-Dimethyl-5-[(4-phenyl-thiazol-2-ylamino)-methylene]-[1,3]dioxane-4,6-dione
2,2-dimethyl-5-{[(4-phenyl(1,3-thiazol-2-yl))amino]methylene}-1,3-dioxane-4,6-dione
2,2-dimethyl-5-{[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene}-1,3-dioxane-4,6-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 583.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.5±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.00
ACD/KOC (pH 5.5): 253.13
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.01
ACD/KOC (pH 7.4): 253.32
Polar Surface Area: 106 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 232.5±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.003721
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -13.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6490
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0193
 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):  4.13E-007 Pa (3.1E-009 mm Hg)
  Log Koa (Koawin est  ): 21.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26 
       Octanol/air (Koa) model:  3.01E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0937 E-12 cm3/molecule-sec
      Half-Life =     0.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.107 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.8
      Log Koc:  2.924 

 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 = 4.230 (BCF = 1.7e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+012  hours   (8.446E+010 days)
    Half-Life from Model Lake : 2.211E+013  hours   (9.214E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       7.71e-007       16.3         1000       
   Water     1.66            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 4.06e+003 hr

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