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Search term: LYAOHUVQTBMDDG-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4,5,6-Trichloro-1,3-benzoxazole-2(3H)-thione | C7H2Cl3NOS

4,5,6-Trichloro-1,3-benzoxazole-2(3H)-thione

  • Molecular FormulaC7H2Cl3NOS
  • Average mass254.521 Da
  • Monoisotopic mass252.892273 Da
  • ChemSpider ID600746

More details:

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

2(3H)-Benzoxazolethione, 4,5,6-trichloro- [ACD/Index Name]
4,5,6-Trichlor-1,3-benzoxazol-2(3H)-thion [German] [ACD/IUPAC Name]
4,5,6-Trichloro-1,3-benzoxazole-2(3H)-thione [ACD/IUPAC Name]
4,5,6-Trichloro-1,3-benzoxazole-2(3H)-thione [French] [ACD/IUPAC Name]
4,5,6-trichloro-3H-1,3-benzoxazole-2-thione
4,5,6-Trichloro-3H-benzooxazole-2-thione
55042-37-0 [RN]
AC1LEO41
AGN-PC-0JUZ3M
AKOS000567138
More...

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

A0401/0018481 [DBID]
A0726/0033844 [DBID]
AH-034/11365308 [DBID]
BAS 00401222 [DBID]
ZINC00058795 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 342.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.6±30.7 °C
    Index of Refraction: 1.738
    Molar Refractivity: 56.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 609.51
    ACD/KOC (pH 5.5): 3427.17
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 554.78
    ACD/KOC (pH 7.4): 3119.46
    Polar Surface Area: 53 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 80.3±5.0 dyne/cm
    Molar Volume: 140.0±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  15.17
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.841E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1587
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9702  (months      )
   Biowin4 (Primary Survey Model) :   3.1781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0618
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4662
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 8.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  7.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.00574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0903 E-12 cm3/molecule-sec
      Half-Life =     2.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.01
      Log Koc:  1.343 

 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 = 2.156 (BCF = 143.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2189  hours   (91.21 days)
    Half-Life from Model Lake : 2.402E+004  hours   (1001 days)

 Removal In Wastewater Treatment:
    Total removal:              18.77  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.564           50.4         1000       
   Water     12.4            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  1.81            1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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