ChemSpider 2D Image | 5-Bromo-N-(3,3-dimethyl-2-butanyl)-2-furamide | C11H16BrNO2

5-Bromo-N-(3,3-dimethyl-2-butanyl)-2-furamide

  • Molecular FormulaC11H16BrNO2
  • Average mass274.154 Da
  • Monoisotopic mass273.036438 Da
  • ChemSpider ID12923632

More details:






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

2-Furancarboxamide, 5-bromo-N-(1,2,2-trimethylpropyl)- [ACD/Index Name]
5-Brom-N-(3,3-dimethyl-2-butanyl)-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-(3,3-dimethyl-2-butanyl)-2-furamide [ACD/IUPAC Name]
5-Bromo-N-(3,3-diméthyl-2-butanyl)-2-furamide [French] [ACD/IUPAC Name]
5-Bromo-N-(3,3-dimethylbutan-2-yl)-2-furamide
(5-bromo(2-furyl))-N-(1,2,2-trimethylpropyl)carboxamide
5-Bromo-furan-2-carboxylic acid (1,2,2-trimethyl-propyl)-amide
5-bromo-N-(3,3-dimethylbutan-2-yl)furan-2-carboxamide
932790-03-9 [RN]
MFCD09451469

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±23.7 °C
Index of Refraction: 1.507
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.50
ACD/KOC (pH 5.5): 996.73
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.50
ACD/KOC (pH 7.4): 996.73
Polar Surface Area: 42 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 211.7±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-006  (Modified Grain method)
    Subcooled liquid VP: 9.55E-005 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):  18.21
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5329
   Biowin2 (Non-Linear Model)     :   0.1688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7410
 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):  0.0127 Pa (9.55E-005 mm Hg)
  Log Koa (Koawin est  ): 9.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00844 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1936 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  825.7
      Log Koc:  2.917 

 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 = 1.985 (BCF = 96.59)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+005  hours   (5068 days)
    Half-Life from Model Lake : 1.327E+006  hours   (5.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0316          6.55         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.852           1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement