ChemSpider 2D Image | 3-Methoxy-4-(nonyloxy)benzaldehyde | C17H26O3

3-Methoxy-4-(nonyloxy)benzaldehyde

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID253540

More details:

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

3-Methoxy-4-(nonyloxy)benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-(nonyloxy)benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-(nonyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-(nonyloxy)- [ACD/Index Name]
3-methoxy-4-nonoxybenzaldehyde
3-methoxy-4-nonyloxybenzaldehyde
79294-61-4 [RN]
80433-97-2 [RN]
MFCD09057544

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

NSC147583 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 183.1±8.8 °C
Index of Refraction: 1.505
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10323.94
ACD/KOC (pH 5.5): 25983.64
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10323.94
ACD/KOC (pH 7.4): 25983.64
Polar Surface Area: 36 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 281.2±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.5028
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-007  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -4.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2719
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7884  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1066
   Biowin6 (MITI Non-Linear Model):   0.9762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7594
 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):  0.00668 Pa (5.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.00252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5526 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2263
      Log Koc:  3.355 

 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 = 2.369 (BCF = 233.7)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.179  hours
    Half-Life from Model Lake :      196.4  hours   (8.183 days)

 Removal In Wastewater Treatment:
    Total removal:              85.19  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    83.22  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.537           5.52         1000       
   Water     12.7            360          1000       
   Soil      60.7            720          1000       
   Sediment  26.1            3.24e+003    0          
     Persistence Time: 573 hr

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