Found 1 result

Search term: VCEKEHFMERWIGC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-allyl-2-(2-bromo-4-tert-butylphenoxy)acetamide | C15H20BrNO2

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

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID1417953

More details:

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

Acetamide, 2-[2-bromo-4-(1,1-dimethylethyl)phenoxy]-N-2-propen-1-yl- [ACD/Index Name]
N-allyl-2-(2-bromo-4-tert-butylphenoxy)acetamide
N-Allyl-2-[2-brom-4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-Allyl-2-[2-bromo-4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-Allyl-2-[2-bromo-4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(2-bromo-4-tert-butylphenoxy)-N-(prop-2-en-1-yl)acetamide
2-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylacetamide
723742-17-4 [RN]
AC1LY7JP
acetamide, 2-[2-bromo-4-(1,1-dimethylethyl)phenoxy]-N-2-propenyl-
More...

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

AO-081/42497085 [DBID]
ZINC02179572 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.8±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: 221.0±28.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 441.76
    ACD/KOC (pH 5.5): 2722.86
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.76
    ACD/KOC (pH 7.4): 2722.87
    Polar Surface Area: 38 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 263.4±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-008  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.8702
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6400
   Biowin2 (Non-Linear Model)     :   0.4787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0178  (months      )
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4411
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5816
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7983 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5574
      Log Koc:  3.746 

 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 = 2.902 (BCF = 798)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+006  hours   (4.32E+004 days)
    Half-Life from Model Lake : 1.131E+007  hours   (4.713E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00546         4.35         1000       
   Water     7.43            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement