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Search term: MF = 'C_{20}H_{16}BrN_{3}O_{2}'
ChemSpider 2D Image | 5-[1-(3-Bromophenoxy)ethyl]-3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole | C20H16BrN3O2

5-[1-(3-Bromophenoxy)ethyl]-3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole

  • Molecular FormulaC20H16BrN3O2
  • Average mass410.264 Da
  • Monoisotopic mass409.042572 Da
  • ChemSpider ID4099390

More details:

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

1,2,4-Oxadiazole, 5-[1-(3-bromophenoxy)ethyl]-3-[4-(1H-pyrrol-1-yl)phenyl]- [ACD/Index Name]
5-[1-(3-Bromophenoxy)ethyl]-3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[1-(3-Bromophénoxy)éthyl]-3-[4-(1H-pyrrol-1-yl)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[1-(3-Bromphenoxy)ethyl]-3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-bromo-1-{[3-(4-pyrrolylphenyl)(1,2,4-oxadiazol-5-yl)]ethoxy}benzene
5-[1-(3-Bromo-phenoxy)-ethyl]-3-(4-pyrrol-1-yl-phenyl)-[1,2,4]oxadiazole

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

A3516/0148944 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 282.7±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7715.76
ACD/KOC (pH 5.5): 21094.84
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7715.76
ACD/KOC (pH 7.4): 21094.84
Polar Surface Area: 53 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 285.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.08991
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5738
   Biowin2 (Non-Linear Model)     :   0.0956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0984  (months      )
   Biowin4 (Primary Survey Model) :   3.1794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0571
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1775
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 17.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  3.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9581 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.768E+005
      Log Koc:  5.761 

 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 = 3.329 (BCF = 2133)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.251E+010  hours   (1.771E+009 days)
    Half-Life from Model Lake : 4.637E+011  hours   (1.932E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       4.73e-006       1.81         1000       
   Water     5.2             1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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