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Search term: MF = 'C_{18}H_{25}BrO_{3}'
ChemSpider 2D Image | Ethyl (4E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methyl-4-hexenoate | C18H25BrO3

Ethyl (4E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methyl-4-hexenoate

  • Molecular FormulaC18H25BrO3
  • Average mass369.293 Da
  • Monoisotopic mass368.098694 Da
  • ChemSpider ID8936903

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-6-(3-Bromo-2-hydroxy-4,5,6-triméthylphényl)-4-méthyl-4-hexénoate d'éthyle [French] [ACD/IUPAC Name]
4-Hexenoic acid, 6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methyl-, ethyl ester, (4E)- [ACD/Index Name]
Ethyl (4E)-6-(3-bromo-2-hydroxy-4,5,6-trimethylphenyl)-4-methyl-4-hexenoate [ACD/IUPAC Name]
Ethyl-(4E)-6-(3-brom-2-hydroxy-4,5,6-trimethylphenyl)-4-methyl-4-hexenoat [German] [ACD/IUPAC 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: 435.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 217.3±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13233.57
ACD/KOC (pH 5.5): 31034.73
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 12933.89
ACD/KOC (pH 7.4): 30331.94
Polar Surface Area: 47 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 298.1±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  0.02212
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.031E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -6.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9701
   Biowin2 (Non-Linear Model)     :   0.9672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1443  (months      )
   Biowin4 (Primary Survey Model) :   3.1559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4122
   Biowin6 (MITI Non-Linear Model):   0.1757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3031
 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):  7.88E-005 Pa (5.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9101 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.106E+004
      Log Koc:  4.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.629 (BCF = 4.253e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.511E+005  hours   (1.046E+004 days)
    Half-Life from Model Lake :  2.74E+006  hours   (1.142E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00388         0.435        1000       
   Water     1.57            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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