ChemSpider 2D Image | 2-(5-Bromo-2-furyl)-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole | C14H11BrN2O4

2-(5-Bromo-2-furyl)-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC14H11BrN2O4
  • Average mass351.152 Da
  • Monoisotopic mass349.990204 Da
  • ChemSpider ID1026855

More details:

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

1,3,4-Oxadiazole, 2-(5-bromo-2-furanyl)-5-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-(5-Brom-2-furyl)-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(5-Bromo-2-furyl)-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(5-Bromo-2-furyl)-5-(3,4-diméthoxyphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(5-Bromo-furan-2-yl)-5-(3,4-dimethoxy-phenyl)-[1,3,4]oxadiazole
2-(5-bromofuran-2-yl)-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
4-[5-(5-bromo(2-furyl))(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene
cid_1219876
MFCD01243926

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

AK-968/11842017 [DBID]
MLS000056595 [DBID]
SMR000064578 [DBID]
ZINC00994777 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 460.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 232.2±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.08
ACD/KOC (pH 5.5): 1516.86
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.08
ACD/KOC (pH 7.4): 1516.86
Polar Surface Area: 71 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 236.2±3.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-007 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):  58.17
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -9.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7338
   Biowin2 (Non-Linear Model)     :   0.6987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1709  (months      )
   Biowin4 (Primary Survey Model) :   3.3418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5558
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  0.0598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1397 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6302
      Log Koc:  3.799 

 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 = 1.122 (BCF = 13.23)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.669E+007  hours   (1.945E+006 days)
    Half-Life from Model Lake : 5.093E+008  hours   (2.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000658        4.42         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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