ChemSpider 2D Image | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2,3-dibromo-3-phenylpropanoate | C19H24Br2O2

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2,3-dibromo-3-phenylpropanoate

  • Molecular FormulaC19H24Br2O2
  • Average mass444.201 Da
  • Monoisotopic mass442.014282 Da
  • ChemSpider ID58329

More details:

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2,3-dibromo-3-phenylpropanoate [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-2,3-dibrom-3-phenylpropanoat [German] [ACD/IUPAC Name]
2,3-Dibromo-3-phénylpropanoate de 1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α,β-dibromo-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-
Benzenepropanoic acid, α,β-dibromo-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
(endo)-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl α,β,-dibromobenzenepropanoate
2-Bornyl α,β-dibromohydrocinnamate
595-81-3 [RN]
Borneol, α,β-dibromohydrocinnamate
Hydrocinnamic acid, α,β-dibromo-, 2-bornyl ester, endo-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 420.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.3±27.3 °C
Index of Refraction: 1.586
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34235.77
ACD/KOC (pH 5.5): 61286.52
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34235.77
ACD/KOC (pH 7.4): 61286.52
Polar Surface Area: 26 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 298.4±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  0.003775
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.468E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -4.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3781
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.2046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1461
 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):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 11.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9103 E-12 cm3/molecule-sec
      Half-Life =     1.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.1E+005
      Log Koc:  5.041 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.171E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.695  days   
  Kb Half-Life at pH 7:      36.947  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.379 (BCF = 2.392e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1989  hours   (82.88 days)
    Half-Life from Model Lake : 2.188E+004  hours   (911.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.163           28.8         1000       
   Water     1.76            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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