ChemSpider 2D Image | 3-(3-Chloro-phenyl)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6-one | C11H10ClN3OS

3-(3-Chloro-phenyl)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6-one

  • Molecular FormulaC11H10ClN3OS
  • Average mass267.735 Da
  • Monoisotopic mass267.023315 Da
  • ChemSpider ID1042401

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-(3-chlorophenyl)-3,4-dihydro- [ACD/Index Name]
3-(3-Chlorophenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one [ACD/IUPAC Name]
3-(3-Chlorophényl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one [French] [ACD/IUPAC Name]
3-(3-Chloro-phenyl)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6-one
3-(3-Chlorphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-on [German] [ACD/IUPAC Name]
3-(3-chlorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
3-(3-chlorophenyl)-2H,4H,7H-1,3-thiazolidino[3,2-e]1,3,5-triazin-6-one
3-(3-chlorophenyl)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
78153-33-0 [RN]
AC1LOJLQ
More...

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

BAS 00562338 [DBID]
BIM-0017160.P001 [DBID]
CBMicro_017147 [DBID]
ZINC01042122 [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: 443.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.8±31.5 °C
    Index of Refraction: 1.749
    Molar Refractivity: 69.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.86
    ACD/KOC (pH 5.5): 138.13
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.86
    ACD/KOC (pH 7.4): 138.14
    Polar Surface Area: 61 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 64.7±7.0 dyne/cm
    Molar Volume: 171.6±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.85E-006 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):  653
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.0878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0919  (months      )
   Biowin4 (Primary Survey Model) :   3.2136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0557
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9507
 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):  0.000513 Pa (3.85E-006 mm Hg)
  Log Koa (Koawin est  ): 9.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00584 
       Octanol/air (Koa) model:  0.000855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.064 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5921 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.5
      Log Koc:  2.918 

 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 = 0.616 (BCF = 4.131)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+006  hours   (1.109E+005 days)
    Half-Life from Model Lake : 2.903E+007  hours   (1.21E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00364         1.62         1000       
   Water     30.1            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement