ChemSpider 2D Image | 5-Bromo-N-[3-(4-morpholinyl)propyl]-2-furamide | C12H17BrN2O3

5-Bromo-N-[3-(4-morpholinyl)propyl]-2-furamide

  • Molecular FormulaC12H17BrN2O3
  • Average mass317.179 Da
  • Monoisotopic mass316.042236 Da
  • ChemSpider ID4184905

More details:

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

2-Furancarboxamide, 5-bromo-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
5-Brom-N-[3-(4-morpholinyl)propyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[3-(4-morpholinyl)propyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[3-(4-morpholinyl)propyl]-2-furamide [French] [ACD/IUPAC Name]
5-BROMO-N-[3-(MORPHOLIN-4-YL)PROPYL]FURAN-2-CARBOXAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 441.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 4.45
ACD/KOC (pH 7.4): 87.41
Polar Surface Area: 55 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 226.4±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-006 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):  1316
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7869e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1437
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0446  (months      )
   Biowin4 (Primary Survey Model) :   3.1443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2222
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6568
 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):  0.000305 Pa (2.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00983 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.262 
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.3672 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.5
      Log Koc:  2.317 

 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 = 0.083 (BCF = 1.212)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.989E+010  hours   (3.745E+009 days)
    Half-Life from Model Lake : 9.806E+011  hours   (4.086E+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       1.8e-007        1.38         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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