ChemSpider 2D Image | Methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylenecyclohexanecarboxylate | C19H25BrO3

Methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylenecyclohexanecarboxylate

  • Molecular FormulaC19H25BrO3
  • Average mass381.304 Da
  • Monoisotopic mass380.098694 Da
  • ChemSpider ID8961379

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-2-[2-(2-Bromo-5-méthoxyphényl)éthyl]-1-méthyl-3-méthylènecyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylene-, methyl ester, (1R,2R)- [ACD/Index Name]
Methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylenecyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R)-2-[2-(2-brom-5-methoxyphenyl)ethyl]-1-methyl-3-methylencyclohexancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.4±27.3 °C
Index of Refraction: 1.547
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22214.58
ACD/KOC (pH 5.5): 44968.59
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22214.58
ACD/KOC (pH 7.4): 44968.59
Polar Surface Area: 36 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 302.0±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-007  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  0.003488
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.516E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6325
   Biowin2 (Non-Linear Model)     :   0.7499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0156  (months      )
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4547
   Biowin6 (MITI Non-Linear Model):   0.1897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2367
 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):  0.00117 Pa (8.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.0445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0849 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4014 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 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): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.997E+004
      Log Koc:  4.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.250E-004  L/mol-sec
  Kb Half-Life at pH 8:      97.610  years  
  Kb Half-Life at pH 7:     976.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.681 (BCF = 4.792e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      690.7  hours   (28.78 days)
    Half-Life from Model Lake :       7699  hours   (320.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0285          2.9          1000       
   Water     1.54            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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