ChemSpider 2D Image | 2-Bromo-4-methylphenyl 3-(3,4,5-trimethoxyphenyl)propanoate | C19H21BrO5

2-Bromo-4-methylphenyl 3-(3,4,5-trimethoxyphenyl)propanoate

  • Molecular FormulaC19H21BrO5
  • Average mass409.271 Da
  • Monoisotopic mass408.057220 Da
  • ChemSpider ID6224947

More details:

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

2-Brom-4-methylphenyl-3-(3,4,5-trimethoxyphenyl)propanoat [German] [ACD/IUPAC Name]
2-Bromo-4-methylphenyl 3-(3,4,5-trimethoxyphenyl)propanoate [ACD/IUPAC Name]
3-(3,4,5-Triméthoxyphényl)propanoate de 2-bromo-4-méthylphényle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4,5-trimethoxy-, 2-bromo-4-methylphenyl ester [ACD/Index Name]

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

ZINC06220384 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.4±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 708.49
ACD/KOC (pH 5.5): 3818.32
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 708.49
ACD/KOC (pH 7.4): 3818.32
Polar Surface Area: 54 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 308.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  0.2416
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1216
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9749  (months      )
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6682
   Biowin6 (MITI Non-Linear Model):   0.4744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 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):  8.77E-005 Pa (6.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1298 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.493E+004
      Log Koc:  4.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.809E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.810  days   
  Kb Half-Life at pH 7:     138.096  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.947 (BCF = 886.1)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+006  hours   (7.809E+004 days)
    Half-Life from Model Lake : 2.045E+007  hours   (8.519E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00564         1.26         1000       
   Water     7.73            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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