ChemSpider 2D Image | 3-Chloro-5-[(2Z,6Z)-7-(5,5-dimethyl-4-oxotetrahydro-2-furanyl)-3-methyl-2,6-octadien-1-yl]-6-hydroxy-2-methyl-4-(vinyloxy)benzaldehyde | C25H31ClO5

3-Chloro-5-[(2Z,6Z)-7-(5,5-dimethyl-4-oxotetrahydro-2-furanyl)-3-methyl-2,6-octadien-1-yl]-6-hydroxy-2-methyl-4-(vinyloxy)benzaldehyde

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID8108917

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-5-[(2Z,6Z)-7-(5,5-dimethyl-4-oxotetrahydro-2-furanyl)-3-methyl-2,6-octadien-1-yl]-6-hydroxy-2-methyl-4-(vinyloxy)benzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-5-[(2Z,6Z)-7-(5,5-dimethyl-4-oxotetrahydro-2-furanyl)-3-methyl-2,6-octadien-1-yl]-6-hydroxy-2-methyl-4-(vinyloxy)benzaldehyde [ACD/IUPAC Name]
3-Chloro-5-[(2Z,6Z)-7-(5,5-diméthyl-4-oxotétrahydro-2-furanyl)-3-méthyl-2,6-octadién-1-yl]-6-hydroxy-2-méthyl-4-(vinyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-4-(ethenyloxy)-6-hydroxy-2-methyl-5-[(2Z,6Z)-3-methyl-7-(tetrahydro-5,5-dimethyl-4-oxo-2-furanyl)-2,6-octadien-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: 577.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 303.3±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33203.25
ACD/KOC (pH 5.5): 59723.59
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 16028.33
ACD/KOC (pH 7.4): 28830.60
Polar Surface Area: 73 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 385.8±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.001782
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.092E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -7.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4696
   Biowin2 (Non-Linear Model)     :   0.6300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6324  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3956
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3763
 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):  2.89E-008 Pa (2.17E-010 mm Hg)
  Log Koa (Koawin est  ): 15.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  701 
   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 = 364.3059 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.139 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.875000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.996 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    :  9842
      Log Koc:  3.993 

 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 = 3.938 (BCF = 8678)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+006  hours   (1.379E+005 days)
    Half-Life from Model Lake : 3.611E+007  hours   (1.504E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000979        0.218        1000       
   Water     0.772           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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