Found 18 results

Search term: MF = 'C_{22}H_{29}BrO_{2}'
ChemSpider 2D Image | (3R,3aS,4S,8aS)-3a-Ethyl-3,5,5-trimethyl-1,2,3,3a,4,5,6,8a-octahydro-4-azulenyl 4-bromobenzoate | C22H29BrO2

(3R,3aS,4S,8aS)-3a-Ethyl-3,5,5-trimethyl-1,2,3,3a,4,5,6,8a-octahydro-4-azulenyl 4-bromobenzoate

  • Molecular FormulaC22H29BrO2
  • Average mass405.368 Da
  • Monoisotopic mass404.135071 Da
  • ChemSpider ID8154188

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,3aS,4S,8aS)-3a-Ethyl-3,5,5-trimethyl-1,2,3,3a,4,5,6,8a-octahydro-4-azulenyl 4-bromobenzoate [ACD/IUPAC Name]
(3R,3aS,4S,8aS)-3a-Ethyl-3,5,5-trimethyl-1,2,3,3a,4,5,6,8a-octahydro-4-azulenyl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de (3R,3aS,4S,8aS)-3a-éthyl-3,5,5-triméthyl-1,2,3,3a,4,5,6,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, (3R,3aS,4S,8aS)-3a-ethyl-1,2,3,3a,4,5,6,8a-octahydro-3,5,5-trimethyl-4-azulenyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±26.8 °C
Index of Refraction: 1.565
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 116941.04
ACD/KOC (pH 5.5): 147648.50
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 116941.04
ACD/KOC (pH 7.4): 147648.50
Polar Surface Area: 26 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 326.0±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  0.000396
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2505
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8833  (months      )
   Biowin4 (Primary Survey Model) :   3.0314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7233
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.00515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7473 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.92E+005
      Log Koc:  5.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.813E-004  L/mol-sec
  Kb Half-Life at pH 8:      24.923  years  
  Kb Half-Life at pH 7:     249.225  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.403 (BCF = 2530)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.49  hours
    Half-Life from Model Lake :      294.1  hours   (12.25 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.01            0.997        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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