ChemSpider 2D Image | 5-Bromo-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}-2-furamide | C17H17BrN2O4

5-Bromo-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}-2-furamide

  • Molecular FormulaC17H17BrN2O4
  • Average mass393.232 Da
  • Monoisotopic mass392.037170 Da
  • ChemSpider ID20711185

More details:

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

2-Furancarboxamide, 5-bromo-N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]carbonyl]phenyl]- [ACD/Index Name]
5-Brom-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}-2-furamide [ACD/IUPAC Name]
5-Bromo-N-{4-[(tétrahydro-2-furanylméthyl)carbamoyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
(5-bromo(2-furyl))-N-{4-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}carboxamide
5-Bromo-furan-2-carboxylic acid {4-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-phenyl}-amide
5-BROMO-N-(4-{[(OXOLAN-2-YL)METHYL]CARBAMOYL}PHENYL)FURAN-2-CARBOXAMIDE
5-bromo-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)-2-furamide
5-bromo-N-(4-{[(tetrahydrofuran-2-ylmethyl)amino]carbonyl}phenyl)-2-furamide
5-bromo-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 493.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.1±27.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.71
    ACD/KOC (pH 5.5): 634.29
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.70
    ACD/KOC (pH 7.4): 634.25
    Polar Surface Area: 81 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 263.4±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    Subcooled liquid VP: 3.55E-010 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):  27.54
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5229
   Biowin2 (Non-Linear Model)     :   0.0911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1341
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4241
 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):  4.73E-008 Pa (3.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.4 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1910 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.1
      Log Koc:  2.233 

 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 = 1.182 (BCF = 15.22)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+012  hours   (4.564E+010 days)
    Half-Life from Model Lake : 1.195E+013  hours   (4.979E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.59e-005       4            1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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