ChemSpider 2D Image | Methyl 4-({[(1S,4R,6R)-6-bromo-4,5,5-trimethylbicyclo[2.1.1]hex-1-yl]carbonyl}amino)benzoate | C18H22BrNO3

Methyl 4-({[(1S,4R,6R)-6-bromo-4,5,5-trimethylbicyclo[2.1.1]hex-1-yl]carbonyl}amino)benzoate

  • Molecular FormulaC18H22BrNO3
  • Average mass380.276 Da
  • Monoisotopic mass379.078308 Da
  • ChemSpider ID10038098

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-({[(1S,4R,6R)-6-Bromo-4,5,5-triméthylbicyclo[2.1.1]hex-1-yl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(1S,4R,6R)-6-bromo-4,5,5-trimethylbicyclo[2.1.1]hex-1-yl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[(1S,4R,6R)-6-bromo-4,5,5-trimethylbicyclo[2.1.1]hex-1-yl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[(1S,4R,6R)-6-brom-4,5,5-trimethylbicyclo[2.1.1]hex-1-yl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]

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

ZINC02666651 [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: 492.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.6±24.6 °C
Index of Refraction: 1.615
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1512.41
ACD/KOC (pH 5.5): 6570.60
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1512.41
ACD/KOC (pH 7.4): 6570.60
Polar Surface Area: 55 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 266.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.4515
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3529
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   3.3085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4372
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1041
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5895 E-12 cm3/molecule-sec
      Half-Life =     1.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2615
      Log Koc:  3.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.864 (BCF = 731.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+008  hours   (5.538E+006 days)
    Half-Life from Model Lake :  1.45E+009  hours   (6.042E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000238        33.8         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.82            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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