ChemSpider 2D Image | MFCD00826003 | C9H7BrN2O2S

MFCD00826003

  • Molecular FormulaC9H7BrN2O2S
  • Average mass287.133 Da
  • Monoisotopic mass285.941162 Da
  • ChemSpider ID602583

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(3-bromophenyl)-3-(hydroxymethyl)- [ACD/Index Name]
5-(3-Bromophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(3-Bromophényl)-3-(hydroxyméthyl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-(3-Bromphenyl)-3-(hydroxymethyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
MFCD00826003
[5-(3-bromophenyl)-2-thioxo-1,3,4-oxadiazolin-3-yl]methan-1-ol
311317-47-2 [RN]
5-(3-bromophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2-thione
5-(3-bromophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
5-(3-Bromo-phenyl)-3-hydroxymethyl-3H-[1,3,4]oxadiazole-2-thione

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

A1226/0056556 [DBID]
AG-205/34688035 [DBID]
ZINC00062739 [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: 362.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 173.1±30.7 °C
    Index of Refraction: 1.712
    Molar Refractivity: 63.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.96
    ACD/KOC (pH 5.5): 153.60
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.96
    ACD/KOC (pH 7.4): 153.60
    Polar Surface Area: 77 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 161.0±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-008 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):  419.5
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.1640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.0873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6131
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 10.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  0.00729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2459 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (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 = 0.039 (BCF = 1.095)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+007  hours   (7.965E+005 days)
    Half-Life from Model Lake : 2.085E+008  hours   (8.689E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0155          7.72         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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