ChemSpider 2D Image | 2-(2-bromo-4-tert-butylphenoxy)-N-(2-furylmethyl)acetamide | C17H20BrNO3

2-(2-bromo-4-tert-butylphenoxy)-N-(2-furylmethyl)acetamide

  • Molecular FormulaC17H20BrNO3
  • Average mass366.250 Da
  • Monoisotopic mass365.062653 Da
  • ChemSpider ID1644926

More details:

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

2-(2-bromo-4-tert-butylphenoxy)-N-(2-furanylmethyl)acetamide
2-(2-bromo-4-tert-butylphenoxy)-N-(2-furylmethyl)acetamide
2-[2-Brom-4-(2-methyl-2-propanyl)phenoxy]-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[2-Bromo-4-(2-methyl-2-propanyl)phenoxy]-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-[2-Bromo-4-(2-méthyl-2-propanyl)phénoxy]-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-bromo-4-(1,1-dimethylethyl)phenoxy]-N-(2-furanylmethyl)- [ACD/Index Name]
2-(2-bromo-4-tert-butyl-phenoxy)-N-(2-furfuryl)acetamide
2-(2-bromo-4-tert-butylphenoxy)-N-(furan-2-ylmethyl)acetamide
2-(2-BROMO-4-TERT-BUTYLPHENOXY)-N-[(FURAN-2-YL)METHYL]ACETAMIDE
2-(2-Bromo-4-tert-butyl-phenoxy)-N-furan-2-ylmethyl-acetamide
More...

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

MLS000049583 [DBID]
SMR000076128 [DBID]
ZINC02848412 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.5±30.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 586.22
    ACD/KOC (pH 5.5): 3334.12
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 586.22
    ACD/KOC (pH 7.4): 3334.12
    Polar Surface Area: 51 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 278.8±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-007 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):  0.3167
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.3422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2230
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6806
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  7.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1347 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.573E+004
      Log Koc:  4.553 

 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 = 3.080 (BCF = 1203)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+007  hours   (7.494E+005 days)
    Half-Life from Model Lake : 1.962E+008  hours   (8.175E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00119         2.1          1000       
   Water     6.57            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement