ChemSpider 2D Image | 2,3-Dibromo-3-(5-nitro-2-furyl)propanamide | C7H6Br2N2O4

2,3-Dibromo-3-(5-nitro-2-furyl)propanamide

  • Molecular FormulaC7H6Br2N2O4
  • Average mass341.941 Da
  • Monoisotopic mass339.869415 Da
  • ChemSpider ID118304

More details:

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

2,3-Dibrom-3-(5-nitro-2-furyl)propanamid [German] [ACD/IUPAC Name]
2,3-Dibromo-3-(5-nitro-2-furyl)propanamide [ACD/IUPAC Name]
2,3-Dibromo-3-(5-nitro-2-furyl)propanamide [French] [ACD/IUPAC Name]
2-Furanpropanamide, α,β-dibromo-5-nitro- [ACD/Index Name]
5-Nfdpa
5-NITRO-2-FURYL-A,SS-DIBROMOPROPIONAMIDE
83186-58-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 389.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.5±27.9 °C
Index of Refraction: 1.640
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.33
ACD/KOC (pH 5.5): 99.39
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 99.39
Polar Surface Area: 102 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 161.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-008  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  330.6
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1738.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3975
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2166
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4487
 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):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0916 E-12 cm3/molecule-sec
      Half-Life =     1.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.9
      Log Koc:  2.866 

 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 = 0.140 (BCF = 1.379)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+010  hours   (7.195E+008 days)
    Half-Life from Model Lake : 1.884E+011  hours   (7.849E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       1.08e-006       28.2         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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