ChemSpider 2D Image | 5-Bromo-N-tert-butyl-2-furamide | C9H12BrNO2

5-Bromo-N-tert-butyl-2-furamide

  • Molecular FormulaC9H12BrNO2
  • Average mass246.101 Da
  • Monoisotopic mass245.005127 Da
  • ChemSpider ID725533

More details:

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

2-Furancarboxamide, 5-bromo-N-(1,1-dimethylethyl)- [ACD/Index Name]
356562-19-1 [RN]
5-Brom-N-(2-methyl-2-propanyl)-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-(2-methyl-2-propanyl)-2-furamide [ACD/IUPAC Name]
5-Bromo-N-(2-méthyl-2-propanyl)-2-furamide [French] [ACD/IUPAC Name]
5-Bromo-N-(tert-butyl)furan-2-carboxamide
5-Bromo-N-tert-butyl-2-furamide
5-Bromo-furan-2-carboxylic acid tert-butylamide
5-bromo-N-(tert-butyl)-2-furamide
5-bromo-N-tert-butylfuran-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00353618 [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: 310.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.3±23.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.84
    ACD/KOC (pH 5.5): 414.40
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.84
    ACD/KOC (pH 7.4): 414.40
    Polar Surface Area: 42 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 178.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000233 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):  156.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3084.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -6.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.2322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.1834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4956
 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):  0.0311 Pa (0.000233 mm Hg)
  Log Koa (Koawin est  ): 9.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-005 
       Octanol/air (Koa) model:  0.000505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00348 
       Mackay model           :  0.00767 
       Octanol/air (Koa) model:  0.0388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2428 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.5
      Log Koc:  2.427 

 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 = 1.285 (BCF = 19.28)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+005  hours   (8467 days)
    Half-Life from Model Lake : 2.217E+006  hours   (9.237E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0336          8.78         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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