ChemSpider 2D Image | Benzaldehyde, 3-chloro-6-hydroxy-4-methoxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)- | C24H31ClO4

Benzaldehyde, 3-chloro-6-hydroxy-4-methoxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)-

  • Molecular FormulaC24H31ClO4
  • Average mass418.953 Da
  • Monoisotopic mass418.191101 Da
  • ChemSpider ID7977924
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Chlor-6-hydroxy-4-methoxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl]benzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-6-hydroxy-4-methoxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl]benzaldehyde [ACD/IUPAC Name]
3-Chloro-6-hydroxy-4-méthoxy-2-méthyl-5-[(2E,4E)-3-méthyl-5-(1,2,6-triméthyl-3-oxocyclohexyl)-2,4-pentadién-1-yl]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-6-hydroxy-4-methoxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)-
Benzaldehyde, 3-chloro-6-hydroxy-4-methoxy-2-methyl-5-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 279.6±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28030.53
ACD/KOC (pH 5.5): 52969.54
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 16095.56
ACD/KOC (pH 7.4): 30415.92
Polar Surface Area: 64 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 363.2±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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.001564
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.901E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -7.595  (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)         :   0.8303
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1841
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.3836 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.169 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.65E+004
      Log Koc:  4.752 

 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 = 3.565 (BCF = 3677)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+006  hours   (8.041E+004 days)
    Half-Life from Model Lake : 2.105E+007  hours   (8.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00174         0.394        1000       
   Water     0.76            4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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