ChemSpider 2D Image | Ethyl (2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)-2,4,6,8-nonatetraenoate | C20H21Cl3O3

Ethyl (2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)-2,4,6,8-nonatetraenoate

  • Molecular FormulaC20H21Cl3O3
  • Average mass415.738 Da
  • Monoisotopic mass414.055634 Da
  • ChemSpider ID4948552
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,4Z,6Z,8Z)-3,7-Diméthyl-9-(2,3,6-trichloro-4-méthoxyphényl)-2,4,6,8-nonatétraénoate d'éthyle [French] [ACD/IUPAC Name]
2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)-, ethyl ester, (2Z,4Z,6Z,8Z)- [ACD/Index Name]
Ethyl (2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)-2,4,6,8-nonatetraenoate [ACD/IUPAC Name]
Ethyl-(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,3,6-trichlor-4-methoxyphenyl)-2,4,6,8-nonatetraenoat [German] [ACD/IUPAC Name]
114914-43-1 [RN]
2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)-, ethyl ester, (all-E)-
Ethyl 3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)-2,4,6,8-nonatetraenoate (all-E)-
Ro 11-8284

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

Ro 118284 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 189.6±29.1 °C
Index of Refraction: 1.571
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56476.31
ACD/KOC (pH 5.5): 87693.50
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 56476.31
ACD/KOC (pH 7.4): 87693.50
Polar Surface Area: 36 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 339.3±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  0.0002164
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-007  atm-m3/mole
   Group Method:   3.46E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -4.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3084
   Biowin2 (Non-Linear Model)     :   0.0683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1292
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8497
 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):  6.11E-005 Pa (4.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0491 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.64 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7093 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.616E+005
      Log Koc:  5.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.086 (BCF = 1218)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.45E+004  hours   (1438 days)
    Half-Life from Model Lake : 3.766E+005  hours   (1.569E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00131         0.298        1000       
   Water     0.753           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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