ChemSpider 2D Image | 2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl 3-(3-chloro-4,5-dimethoxyphenyl)acrylate | C24H29ClO4

2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl 3-(3-chloro-4,5-dimethoxyphenyl)acrylate

  • Molecular FormulaC24H29ClO4
  • Average mass416.938 Da
  • Monoisotopic mass416.175446 Da
  • ChemSpider ID3758412

More details:

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

2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl 3-(3-chloro-4,5-dimethoxyphenyl)acrylate [ACD/IUPAC Name]
2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl-3-(3-chlor-4,5-dimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3-chloro-4,5-dimethoxyphenyl)-, [4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl ester [ACD/Index Name]
3-(3-Chloro-4,5-diméthoxyphényl)acrylate de 2,6-diméthyl-4-(2-méthyl-2-propanyl)benzyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 169.1±29.1 °C
Index of Refraction: 1.558
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49346.56
ACD/KOC (pH 5.5): 79618.73
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49346.56
ACD/KOC (pH 7.4): 79618.73
Polar Surface Area: 45 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 370.3±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.001249
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-009  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -6.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.9560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3542
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0500
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  50.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.2977 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.792 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.728 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.734E+005
      Log Koc:  5.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.794E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.438  days   
  Kb Half-Life at pH 7:       5.789  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.319 (BCF = 2.084e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.133E+004  hours   (3389 days)
    Half-Life from Model Lake : 8.874E+005  hours   (3.698E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0108          3.15         1000       
   Water     0.756           4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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