ChemSpider 2D Image | 3-Methyl-5-{[(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}[1,2]thiazolo[5,4-d]pyrimidine-4,6(2H,5H)-dione | C13H10N4O3S

3-Methyl-5-{[(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}[1,2]thiazolo[5,4-d]pyrimidine-4,6(2H,5H)-dione

  • Molecular FormulaC13H10N4O3S
  • Average mass302.309 Da
  • Monoisotopic mass302.047363 Da
  • ChemSpider ID4514952

More details:

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

3-Methyl-5-{[(4-oxo-2,5-cyclohexadien-1-yliden)methyl]amino}[1,2]thiazolo[5,4-d]pyrimidin-4,6(2H,5H)-dion [German] [ACD/IUPAC Name]
3-Methyl-5-{[(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}[1,2]thiazolo[5,4-d]pyrimidine-4,6(2H,5H)-dione [ACD/IUPAC Name]
3-Méthyl-5-{[(4-oxo-2,5-cyclohexadién-1-ylidène)méthyl]amino}[1,2]thiazolo[5,4-d]pyrimidine-4,6(2H,5H)-dione [French] [ACD/IUPAC Name]
Isothiazolo[5,4-d]pyrimidine-4,6(2H,5H)-dione, 3-methyl-5-[[(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino]- [ACD/Index Name]
5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione
5-(4'-Hydroxybenzylidenoimino)-3-methylisothiazolo(5,4-d)pyrimidine-(7H)-4,6-dione
5(4'-HYDROXYBENZYLIDENOIMINO)-3-METHYLISOTHIAZOLO[5,4-D]PYRIMIDINE-(7H)-4,6-DIONE
89367-92-0 [RN]
Isothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione, 5-(((4-hydroxyphenyl)methylene)amino)-3-methyl-
ISOTHIAZOLO(5,4-d)PYRIMIDINE-4,6(5H,7H)-DIONE, 5-((p-HYDROXYBENZYLIDENE)AMINO)-3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IP 10 [DBID]
IP-10 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 486.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.2±29.6 °C
Index of Refraction: 1.776
Molar Refractivity: 78.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.81
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.81
Polar Surface Area: 116 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 72.1±7.0 dyne/cm
Molar Volume: 186.8±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  8282
       log Kow used: -1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7388e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6105
   Biowin2 (Non-Linear Model)     :   0.1497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4111
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0030
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6518 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.122500 E-17 cm3/molecule-sec
      Half-Life =     0.540 Days (at 7E11 mol/cm3)
      Half-Life =     12.958 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4618
      Log Koc:  3.664 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.132E+013  hours   (2.555E+012 days)
    Half-Life from Model Lake :  6.69E+014  hours   (2.787E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.23e-007       1.76         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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