ChemSpider 2D Image | 3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadien-1-yl]benzaldehyde | C23H27ClO4

3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadien-1-yl]benzaldehyde

  • Molecular FormulaC23H27ClO4
  • Average mass402.911 Da
  • Monoisotopic mass402.159790 Da
  • ChemSpider ID8084764

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadien-1-yl]benzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadien-1-yl]benzaldehyde [ACD/IUPAC Name]
3-Chloro-4,6-dihydroxy-2-méthyl-5-[(2E,4E)-3-méthyl-5-(1,2,6-triméthyl-5-oxo-3-cyclohexén-1-yl)-2,4-pentadién-1-yl]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadien-1-yl]- [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: 561.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 293.5±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 12897.74
ACD/KOC (pH 5.5): 29093.38
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 964.54
ACD/KOC (pH 7.4): 2175.70
Polar Surface Area: 75 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 330.9±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-013  (Modified Grain method)
    Subcooled liquid VP: 6.56E-011 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):  0.005135
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039778 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.532E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -10.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8529  (months      )
   Biowin4 (Primary Survey Model) :   3.0644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2881
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1089
 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):  8.75E-009 Pa (6.56E-011 mm Hg)
  Log Koa (Koawin est  ): 18.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  343 
       Octanol/air (Koa) model:  3.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.3616 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.568 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+005
      Log Koc:  5.109 

 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 = 4.233 (BCF = 1.711e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+009  hours   (9.564E+007 days)
    Half-Life from Model Lake : 2.504E+010  hours   (1.043E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00296         0.334        1000       
   Water     1.43            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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