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Search term: MF = 'C_{18}H_{24}BrNO_{2}'
ChemSpider 2D Image | 6-Bromo-N-(2-methoxy-5-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide | C18H24BrNO2

6-Bromo-N-(2-methoxy-5-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

  • Molecular FormulaC18H24BrNO2
  • Average mass366.293 Da
  • Monoisotopic mass365.099030 Da
  • ChemSpider ID3823758

More details:

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

6-Brom-N-(2-methoxy-5-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexan-1-carboxamid [German] [ACD/IUPAC Name]
6-Bromo-N-(2-methoxy-5-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide [ACD/IUPAC Name]
6-Bromo-N-(2-méthoxy-5-méthylphényl)-4,5,5-triméthylbicyclo[2.1.1]hexane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.1.1]hexane-1-carboxamide, 6-bromo-N-(2-methoxy-5-methylphenyl)-4,5,5-trimethyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.7±25.9 °C
Index of Refraction: 1.606
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 995.43
ACD/KOC (pH 5.5): 4870.43
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 995.51
ACD/KOC (pH 7.4): 4870.81
Polar Surface Area: 38 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 268.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-009  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.7615
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3719
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5951  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3635
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3743
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3872 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6568
      Log Koc:  3.817 

 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 = 2.737 (BCF = 545.2)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+007  hours   (5.36E+005 days)
    Half-Life from Model Lake : 1.403E+008  hours   (5.848E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000462        7.93         1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5.02            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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