ChemSpider 2D Image | (2E)-3-[2,6-Dimethoxy-4-(2-methyl-2-octanyl)phenyl]acrylic acid | C20H30O4

(2E)-3-[2,6-Dimethoxy-4-(2-methyl-2-octanyl)phenyl]acrylic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4647577
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[2,6-Dimethoxy-4-(2-methyl-2-octanyl)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[2,6-Dimethoxy-4-(2-methyl-2-octanyl)phenyl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(1,1-dimethylheptyl)-2,6-dimethoxyphenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[2,6-diméthoxy-4-(2-méthyl-2-octanyl)phényl]acrylique [French] [ACD/IUPAC Name]
3-[4-(1,1-dimethylheptyl)-2,6-dimethoxyphenyl]acrylic acid
MFCD01763815 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 153.0±22.2 °C
Index of Refraction: 1.524
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 1845.09
ACD/KOC (pH 5.5): 4051.48
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 29.00
ACD/KOC (pH 7.4): 63.67
Polar Surface Area: 56 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 322.3±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.04428
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-010  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7946  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0206  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6343
   Biowin6 (MITI Non-Linear Model):   0.3992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1211
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  49.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.2221 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 231.8820 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.554 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): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4183
      Log Koc:  3.621 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.49E+004  hours   (2704 days)
    Half-Life from Model Lake : 7.081E+005  hours   (2.95E+004 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       0.0377          1.07         1000       
   Water     4.74            360          1000       
   Soil      32.5            720          1000       
   Sediment  62.7            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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