ChemSpider 2D Image | 2-Chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenyl acetate | C25H31ClO5

2-Chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenyl acetate

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID9936790

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Chlor-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenyl-acetat [German] [ACD/IUPAC Name]
2-Chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenyl acetate [ACD/IUPAC Name]
Acétate de 2-chloro-4-formyl-5-hydroxy-3-méthyl-6-{(2E,4E)-3-méthyl-5-[(1R,2R,6R)-1,2,6-triméthyl-3-oxocyclohexyl]-2,4-pentadién-1-yl}phényle [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(acetyloxy)-3-chloro-6-hydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 565.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30769.17
ACD/KOC (pH 5.5): 56408.21
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 11072.17
ACD/KOC (pH 7.4): 20298.29
Polar Surface Area: 81 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 376.8±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):  545.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 2.02E-010 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):  0.002704
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8592
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8394  (months      )
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4640
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1903
 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):  2.69E-008 Pa (2.02E-010 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  1.25E+003 
   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 = 229.7087 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.478E+004
      Log Koc:  4.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.668E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.415  days   
  Kb Half-Life at pH 7:      14.154  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.229 (BCF = 1.693e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.824E+006  hours   (4.093E+005 days)
    Half-Life from Model Lake : 1.072E+008  hours   (4.465E+006 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       0.00469         0.467        1000       
   Water     1.46            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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