ChemSpider 2D Image | 5-Bromobenzoxazole-2-thiol | C7H4BrNOS

5-Bromobenzoxazole-2-thiol

  • Molecular FormulaC7H4BrNOS
  • Average mass230.082 Da
  • Monoisotopic mass228.919693 Da
  • ChemSpider ID8808559

More details:

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

2(3H)-Benzoxazolethione, 5-bromo- [ACD/Index Name]
2-Benzoxazolethiol, 5-bromo- [ACD/Index Name]
439607-87-1 [RN]
5-Brom-1,3-benzoxazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-Bromo-1,3-benzoxazole-2(3H)-thione [ACD/IUPAC Name]
5-Bromo-1,3-benzoxazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-Bromo-1,3-benzoxazole-2-thiol [ACD/IUPAC Name]
5-Bromo-2(3H)-benzoxazolethione
5-Bromobenzo[d]oxazole-2(3H)-thione
5-Bromobenzo[d]oxazole-2-thiol
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 297.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 133.9±27.9 °C
Index of Refraction: 1.767
Molar Refractivity: 49.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.25
ACD/KOC (pH 5.5): 831.67
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.18
ACD/KOC (pH 7.4): 830.94
Polar Surface Area: 53 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 80.9±5.0 dyne/cm
Molar Volume: 119.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  907.8
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9746
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 5.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  2.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6820 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.988400 E-17 cm3/molecule-sec
      Half-Life =     1.159 Days (at 7E11 mol/cm3)
      Half-Life =     27.827 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.675 (BCF = 4.731)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      486.8  hours   (20.28 days)
    Half-Life from Model Lake :       5438  hours   (226.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           1.51         1000       
   Water     35.7            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 723 hr

Click to predict properties on the Chemicalize site


Advertisement