ChemSpider 2D Image | 2,4,6-Tris(methoxymethoxy)benzaldehyde | C13H18O7

2,4,6-Tris(methoxymethoxy)benzaldehyde

  • Molecular FormulaC13H18O7
  • Average mass286.278 Da
  • Monoisotopic mass286.105255 Da
  • ChemSpider ID8668812

More details:

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

2,4,6-Tris(methoxymethoxy)benzaldehyd [German] [ACD/IUPAC Name]
2,4,6-Tris(methoxymethoxy)benzaldehyde [ACD/IUPAC Name]
2,4,6-Tris(méthoxyméthoxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,4,6-tris(methoxymethoxy)- [ACD/Index Name]
2,4,6-tris(O-methoxymethyl)benzaldehyde
212265-19-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 184.6±28.8 °C
Index of Refraction: 1.509
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 37.33
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.33
Polar Surface Area: 72 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 241.7±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-006  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  1485
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-015  atm-m3/mole
   Group Method:   1.02E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -12.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2495
   Biowin2 (Non-Linear Model)     :   0.9296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8335  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0279
   Biowin6 (MITI Non-Linear Model):   0.9036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3693
 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):  0.00605 Pa (4.54E-005 mm Hg)
  Log Koa (Koawin est  ): 13.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000496 
       Octanol/air (Koa) model:  19.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6221 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.199 (BCF = 1.58)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      972.9  hours   (40.54 days)
    Half-Life from Model Lake : 1.076E+004  hours   (448.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0975          1.12         1000       
   Water     47.5            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 604 hr

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