ChemSpider 2D Image | MFCD02253762 | C17H16O5

MFCD02253762

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID3417497

More details:






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

3-[(4-formyl-2-methoxyphenoxy)methyl]-4-methoxybenzaldehyde
4-[(5-Formyl-2-methoxybenzyl)oxy]-3-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-[(5-Formyl-2-methoxybenzyl)oxy]-3-methoxybenzaldehyde [ACD/IUPAC Name]
4-[(5-Formyl-2-méthoxybenzyl)oxy]-3-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-[(4-formyl-2-methoxyphenoxy)methyl]-4-methoxy- [ACD/Index Name]
MFCD02253762
3-(4-FORMYL-2-METHOXYPHENOXYMETHYL)-4-METHOXYBENZALDEHYDE
4-((5-Formyl-2-methoxybenzyl)oxy)-3-methoxybenzaldehyde
438220-55-4 [RN]
AC1N5ZZ8
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 487.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 217.0±28.8 °C
Index of Refraction: 1.603
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.74
ACD/KOC (pH 5.5): 703.85
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.74
ACD/KOC (pH 7.4): 703.85
Polar Surface Area: 62 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 245.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  44.05
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.289E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5696
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4058  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2216
   Biowin6 (MITI Non-Linear Model):   0.9810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8762
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1750 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  428.8
      Log Koc:  2.632 

 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 = 1.503 (BCF = 31.85)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.947E+005  hours   (4.145E+004 days)
    Half-Life from Model Lake : 1.085E+007  hours   (4.521E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0109          4.34         1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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