ChemSpider 2D Image | 3-Chloro-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde | C18H23ClO3

3-Chloro-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

  • Molecular FormulaC18H23ClO3
  • Average mass322.826 Da
  • Monoisotopic mass322.133575 Da
  • ChemSpider ID4944039
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Chlor-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde [ACD/IUPAC Name]
3-Chloro-5-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-4,6-dihydroxy-2-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
3-Chloro-5-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-4,6-Dihydroxy-2-Methylbenzaldehyde
Benzaldehyde, 3-chloro-5-(3,7-dimethyl-2,6-octadienyl)-4,6-dihydroxy-2-methyl-, (E)-
Benzaldehyde, 3-chloro-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,6-dihydroxy-2-methyl- [ACD/Index Name]
83324-48-5 [RN]
Colletochlorin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 45917.75
ACD/KOC (pH 5.5): 72527.74
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 3767.65
ACD/KOC (pH 7.4): 5951.05
Polar Surface Area: 58 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 277.9±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  0.01747
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0370
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3959
   Biowin6 (MITI Non-Linear Model):   0.1056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1095
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.9304 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.874 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.847E+004
      Log Koc:  4.895 

 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 = 4.306 (BCF = 2.021e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.614E+005  hours   (1.922E+004 days)
    Half-Life from Model Lake : 5.034E+006  hours   (2.097E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  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       0.00337         0.219        1000       
   Water     2.01            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.07e+003 hr




                    

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