ChemSpider 2D Image | 3-Ethoxy-4-(2-nonanyloxy)benzaldehyde | C18H28O3

3-Ethoxy-4-(2-nonanyloxy)benzaldehyde

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID2072587

More details:

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

3-Ethoxy-4-(2-nonanyloxy)benzaldehyd [German] [ACD/IUPAC Name]
3-Ethoxy-4-(2-nonanyloxy)benzaldehyde [ACD/IUPAC Name]
3-Éthoxy-4-(2-nonanyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
3-Ethoxy-4-(nonan-2-yloxy)benzaldehyde
Benzaldehyde, 3-ethoxy-4-[(1-methyloctyl)oxy]- [ACD/Index Name]
3-ethoxy-4-(methyloctyloxy)benzaldehyde
3-ethoxy-4-[(1-methyloctyl)oxy]benzaldehyde
3-ethoxy-4-nonan-2-yloxybenzaldehyde
685861-15-8 [RN]
MFCD04066746
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 188.7±9.6 °C
Index of Refraction: 1.502
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20315.39
ACD/KOC (pH 5.5): 42182.02
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20315.39
ACD/KOC (pH 7.4): 42182.02
Polar Surface Area: 36 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 298.0±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-006  (Modified Grain method)
    Subcooled liquid VP: 3.89E-005 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):  0.1837
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-007  atm-m3/mole
   Group Method:   6.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -4.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2652
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7574  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9652
   Biowin6 (MITI Non-Linear Model):   0.9426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4880
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5908 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3665
      Log Koc:  3.564 

 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 = 3.690 (BCF = 4900)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.337  hours
    Half-Life from Model Lake :      179.8  hours   (7.491 days)

 Removal In Wastewater Treatment:
    Total removal:              90.56  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.79  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           4.62         1000       
   Water     8.96            360          1000       
   Soil      49.8            720          1000       
   Sediment  40.8            3.24e+003    0          
     Persistence Time: 698 hr

Click to predict properties on the Chemicalize site


Advertisement