ChemSpider 2D Image | N-(Adamantan-2-yl)-2-(2-bromo-4-isopropylphenoxy)acetamide | C21H28BrNO2

N-(Adamantan-2-yl)-2-(2-bromo-4-isopropylphenoxy)acetamide

  • Molecular FormulaC21H28BrNO2
  • Average mass406.357 Da
  • Monoisotopic mass405.130341 Da
  • ChemSpider ID5684467

More details:

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

Acetamide, 2-[2-bromo-4-(1-methylethyl)phenoxy]-N-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
N-(Adamantan-2-yl)-2-(2-brom-4-isopropylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-2-(2-bromo-4-isopropylphenoxy)acetamide [ACD/IUPAC Name]
N-(Adamantan-2-yl)-2-(2-bromo-4-isopropylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-[2-bromo-4-(propan-2-yl)phenoxy]-N-(tricyclo[3.3.1.13,7]dec-2-yl)acetamide
865559-45-1 [RN]
N-(2-adamantyl)-2-(2-bromo-4-propan-2-ylphenoxy)acetamide
N-Adamantan-2-yl-2-(2-bromo-4-isopropyl-phenoxy)-acetamide

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

ZINC04784939 [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: 554.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.9±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4222.90
    ACD/KOC (pH 5.5): 13702.70
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4222.90
    ACD/KOC (pH 7.4): 13702.70
    Polar Surface Area: 38 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 48.5±5.0 dyne/cm
    Molar Volume: 305.8±5.0 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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.17E-008 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):  0.009392
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8405
   Biowin2 (Non-Linear Model)     :   0.7459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9780  (months      )
   Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4574
 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):  5.56E-006 Pa (4.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.54 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0036 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.285E+004
      Log Koc:  4.723 

 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 = 4.235 (BCF = 1.719e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+006  hours   (7.684E+004 days)
    Half-Life from Model Lake : 2.012E+007  hours   (8.383E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.0216          4.84         1000       
   Water     1.86            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5e+003 hr

    Click to predict properties on the Chemicalize site


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