ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-ylmethyl)-5-(4-bromo-3-methoxy-2-thienyl)-1,3,4-oxadiazol-2(3H)-one | C15H11BrN2O5S

3-(1,3-Benzodioxol-5-ylmethyl)-5-(4-bromo-3-methoxy-2-thienyl)-1,3,4-oxadiazol-2(3H)-one

  • Molecular FormulaC15H11BrN2O5S
  • Average mass411.227 Da
  • Monoisotopic mass409.957184 Da
  • ChemSpider ID3045849

More details:

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

1,3,4-Oxadiazol-2(3H)-one, 3-(1,3-benzodioxol-5-ylmethyl)-5-(4-bromo-3-methoxy-2-thienyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-ylmethyl)-5-(4-brom-3-methoxy-2-thienyl)-1,3,4-oxadiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylmethyl)-5-(4-bromo-3-methoxy-2-thienyl)-1,3,4-oxadiazol-2(3H)-one [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylméthyl)-5-(4-bromo-3-méthoxy-2-thiényl)-1,3,4-oxadiazol-2(3H)-one [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 509.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.34
ACD/KOC (pH 5.5): 490.93
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.34
ACD/KOC (pH 7.4): 490.93
Polar Surface Area: 98 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 225.0±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  5
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1214
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0789  (months      )
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0500
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0100
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  7.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.5356 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.507 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.1
      Log Koc:  2.281 

 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 = 1.750 (BCF = 56.24)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.894E+008  hours   (4.123E+007 days)
    Half-Life from Model Lake : 1.079E+010  hours   (4.497E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.000734        0.675        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.394           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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