ChemSpider 2D Image | Methyl (5E,8Z)-9-(4-chlorophenyl)-7,7-dimethyl-5,8-nonadienoate | C18H23ClO2

Methyl (5E,8Z)-9-(4-chlorophenyl)-7,7-dimethyl-5,8-nonadienoate

  • Molecular FormulaC18H23ClO2
  • Average mass306.827 Da
  • Monoisotopic mass306.138672 Da
  • ChemSpider ID4947872

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E,8Z)-9-(4-Chlorophényl)-7,7-diméthyl-5,8-nonadiénoate de méthyle [French] [ACD/IUPAC Name]
5,8-Nonadienoic acid, 9-(4-chlorophenyl)-7,7-dimethyl-, methyl ester, (5E,8Z)- [ACD/Index Name]
Methyl (5E,8Z)-9-(4-chlorophenyl)-7,7-dimethyl-5,8-nonadienoate [ACD/IUPAC Name]
Methyl-(5E,8Z)-9-(4-chlorphenyl)-7,7-dimethyl-5,8-nonadienoat [German] [ACD/IUPAC Name]
113849-17-5 [RN]
9-(4-Chlorophenyl) 7,7-dimethyl-5,8-nonadienoic acid methyl ester
Cdname
METHYL (5E,8Z)-9-(4-CHLOROPHENYL)-7,7-DIMETHYLNONA-5,8-DIENOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 200.2±24.2 °C
Index of Refraction: 1.541
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6903.67
ACD/KOC (pH 5.5): 19480.71
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6903.67
ACD/KOC (pH 7.4): 19480.71
Polar Surface Area: 26 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 288.1±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-006  (Modified Grain method)
    Subcooled liquid VP: 5.44E-005 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):  0.02565
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -2.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4093
   Biowin2 (Non-Linear Model)     :   0.2675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2426  (months      )
   Biowin4 (Primary Survey Model) :   3.3152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4239
   Biowin6 (MITI Non-Linear Model):   0.1462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5651
 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):  0.00725 Pa (5.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.00049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.0377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5597 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.7597 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.618750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.991 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.915E+004
      Log Koc:  4.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.385 (BCF = 2.428e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       22.8  hours
    Half-Life from Model Lake :      395.6  hours   (16.49 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0216          1.93         1000       
   Water     1.84            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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