ChemSpider 2D Image | 5-Bromo-N-[3-(4-morpholinylcarbonyl)phenyl]-2-furamide | C16H15BrN2O4

5-Bromo-N-[3-(4-morpholinylcarbonyl)phenyl]-2-furamide

  • Molecular FormulaC16H15BrN2O4
  • Average mass379.205 Da
  • Monoisotopic mass378.021515 Da
  • ChemSpider ID20710993

More details:

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

2-Furancarboxamide, 5-bromo-N-[3-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
5-Brom-N-[3-(4-morpholinylcarbonyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[3-(4-morpholinylcarbonyl)phenyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[3-(4-morpholinylcarbonyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
(5-bromo(2-furyl))-N-[3-(morpholin-4-ylcarbonyl)phenyl]carboxamide
5-Bromo-furan-2-carboxylic acid [3-(morpholine-4-carbonyl)-phenyl]-amide
5-bromo-N-[3-(morpholin-4-ylcarbonyl)phenyl]-2-furamide
5-bromo-N-[3-(morpholin-4-ylcarbonyl)phenyl]furan-2-carboxamide
5-bromo-N-[3-(morpholine-4-carbonyl)phenyl]furan-2-carboxamide
940521-70-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 465.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.46
    ACD/KOC (pH 5.5): 258.41
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.46
    ACD/KOC (pH 7.4): 258.40
    Polar Surface Area: 72 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 243.4±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-011  (Modified Grain method)
    Subcooled liquid VP: 6.37E-009 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):  511.1
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1134.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5296
   Biowin2 (Non-Linear Model)     :   0.1090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1081  (months      )
   Biowin4 (Primary Survey Model) :   3.5482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6096
 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):  8.49E-007 Pa (6.37E-009 mm Hg)
  Log Koa (Koawin est  ): 13.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53 
       Octanol/air (Koa) model:  6.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2960 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.17
      Log Koc:  1.852 

 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 = 0.117 (BCF = 1.308)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+011  hours   (4.568E+009 days)
    Half-Life from Model Lake : 1.196E+012  hours   (4.983E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.25e-005       3.05         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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