ChemSpider 2D Image | N-(Adamantan-1-yl)-3-bromo-4-ethoxybenzamide | C19H24BrNO2

N-(Adamantan-1-yl)-3-bromo-4-ethoxybenzamide

  • Molecular FormulaC19H24BrNO2
  • Average mass378.303 Da
  • Monoisotopic mass377.099030 Da
  • ChemSpider ID2212911

More details:

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

Benzamide, 3-bromo-4-ethoxy-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-3-brom-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-3-bromo-4-ethoxybenzamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-3-bromo-4-éthoxybenzamide [French] [ACD/IUPAC Name]
3-bromo-4-ethoxy-N-(tricyclo[3.3.1.13,7]dec-1-yl)benzamide
532944-19-7 [RN]
N-(1-adamantyl)-3-bromo-4-ethoxybenzamide
N-1-adamantyl-3-bromo-4-ethoxybenzamide
N-Adamantan-1-yl-3-bromo-4-ethoxy-benzamide

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

ZINC04950727 [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: 477.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.5±25.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3333.47
    ACD/KOC (pH 5.5): 11568.67
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3333.47
    ACD/KOC (pH 7.4): 11568.67
    Polar Surface Area: 38 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 272.0±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.05295
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6152
   Biowin2 (Non-Linear Model)     :   0.3047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9027  (months      )
   Biowin4 (Primary Survey Model) :   3.2775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3731
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8296
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6004 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6958
      Log Koc:  3.843 

 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 = 3.714 (BCF = 5180)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+006  hours   (2.841E+005 days)
    Half-Life from Model Lake : 7.439E+007  hours   (3.1E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.00465         7.01         1000       
   Water     3.23            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement