ChemSpider 2D Image | MFCD00524716 | C11H11N3OS

MFCD00524716

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID496061

More details:

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

2H-Thiazolo[3,2-a]-1,3,5-triazin-6(7H)-one, 3,4-dihydro-3-phenyl- [ACD/Index Name]
3-PHENYL-3,4-DIHYDRO-2H-(1,3)THIAZOLO(3,2-A)(1,3,5)TRIAZIN-6(7H)-ONE
3-Phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-on [German] [ACD/IUPAC Name]
3-Phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one [ACD/IUPAC Name]
3-Phényl-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one [French] [ACD/IUPAC Name]
MFCD00524716
3,4-dihydro-3-phenyl-2h-thiazolo[3,2-a][1,3,5]triazin-6(7h)-one
3-phenyl-2,4-dihydrothiazolo[3,2-a][1,3,5]triazin-6-one
3-phenyl-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
3-phenyl-2H,4H,7H-1,3-thiazolidino[3,2-e]1,3,5-triazin-6-one
More...

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

A2232/0093945 [DBID]
MLS000536736 [DBID]
SMR000155639 [DBID]
TimTec1_005854 [DBID]
ZINC01020857 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 397.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.4±30.7 °C
Index of Refraction: 1.737
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.49
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.50
Polar Surface Area: 61 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 162.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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):  3600
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -7.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7695
   Biowin2 (Non-Linear Model)     :   0.8769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4257
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 8.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.000142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0513 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511.6
      Log Koc:  2.709 

 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 = 0.120 (BCF = 1.318)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.84E+006  hours   (7.667E+004 days)
    Half-Life from Model Lake : 2.007E+007  hours   (8.364E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00634         1.27         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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