ChemSpider 2D Image | 3-Ethyl-6-(2-hexanyl)-2,4-dihydroxybenzaldehyde | C15H22O3

3-Ethyl-6-(2-hexanyl)-2,4-dihydroxybenzaldehyde

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID155065

More details:

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

3-Ethyl-6-(2-hexanyl)-2,4-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
3-Ethyl-6-(2-hexanyl)-2,4-dihydroxybenzaldehyde [ACD/IUPAC Name]
3-Éthyl-6-(2-hexanyl)-2,4-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-ethyl-2,4-dihydroxy-6-(1-methylpentyl)- [ACD/Index Name]
169970-73-4 [RN]
Anguillosporal
BENZALDEHYDE,3-ETHYL-2,4-DIHYDROXY-6-(1- METHYLPENTYL)-,(-)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 410.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 216.0±21.1 °C
Index of Refraction: 1.559
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2264.07
ACD/KOC (pH 5.5): 8757.41
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1597.95
ACD/KOC (pH 7.4): 6180.85
Polar Surface Area: 58 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 230.4±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  1.819
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3624
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5995
   Biowin6 (MITI Non-Linear Model):   0.6511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3430
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9550 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9454
      Log Koc:  3.976 

 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 = 3.531 (BCF = 3394)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.593E+005  hours   (3.164E+004 days)
    Half-Life from Model Lake : 8.284E+006  hours   (3.451E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0196          1.14         1000       
   Water     10.2            360          1000       
   Soil      57.9            720          1000       
   Sediment  31.8            3.24e+003    0          
     Persistence Time: 950 hr

Click to predict properties on the Chemicalize site


Advertisement