ChemSpider 2D Image | 2-Chloro-6-[(2Z,4E)-5-(2,6-dimethyl-3-oxocyclohexyl)-3-methyl-2,4-pentadien-1-yl]-4-formyl-5-methoxy-3-methylphenyl acetate | C25H31ClO5

2-Chloro-6-[(2Z,4E)-5-(2,6-dimethyl-3-oxocyclohexyl)-3-methyl-2,4-pentadien-1-yl]-4-formyl-5-methoxy-3-methylphenyl acetate

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID7979393

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-6-[(2Z,4E)-5-(2,6-dimethyl-3-oxocyclohexyl)-3-methyl-2,4-pentadien-1-yl]-4-formyl-5-methoxy-3-methylphenyl-acetat [German] [ACD/IUPAC Name]
2-Chloro-6-[(2Z,4E)-5-(2,6-dimethyl-3-oxocyclohexyl)-3-methyl-2,4-pentadien-1-yl]-4-formyl-5-methoxy-3-methylphenyl acetate [ACD/IUPAC Name]
Acétate de 2-chloro-6-[(2Z,4E)-5-(2,6-diméthyl-3-oxocyclohexyl)-3-méthyl-2,4-pentadién-1-yl]-4-formyl-5-méthoxy-3-méthylphényle [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(acetyloxy)-3-chloro-5-[(2Z,4E)-5-(2,6-dimethyl-3-oxocyclohexyl)-3-methyl-2,4-pentadien-1-yl]-6-methoxy-2-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 188.6±29.1 °C
Index of Refraction: 1.569
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10354.45
ACD/KOC (pH 5.5): 26038.56
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10354.45
ACD/KOC (pH 7.4): 26038.56
Polar Surface Area: 70 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 384.0±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-009 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):  0.002652
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.095E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -8.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0592
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9370  (months      )
   Biowin4 (Primary Survey Model) :   3.3810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5398
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7193
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.8083 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9885
      Log Koc:  3.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.507E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.457  days   
  Kb Half-Life at pH 7:      14.567  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.501 (BCF = 3.172e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.879E+007  hours   (1.199E+006 days)
    Half-Life from Model Lake :  3.14E+008  hours   (1.308E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00213         0.22         1000       
   Water     1.69            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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