ChemSpider 2D Image | 3-Methoxy-4-[(3-methylbenzyl)oxy]benzaldehyde | C16H16O3

3-Methoxy-4-[(3-methylbenzyl)oxy]benzaldehyde

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID664357

More details:

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

292173-01-4 [RN]
3-Methoxy-4-[(3-methylbenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-[(3-methylbenzyl)oxy]benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-[(3-méthylbenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
3-methoxy-4-[(3-methylphenyl)methoxy]benzaldehyde
Benzaldehyde, 3-methoxy-4-[(3-methylphenyl)methoxy]- [ACD/Index Name]
3-Methoxy-4-((3-methylbenzyl)oxy)benzaldehyde
3-Methoxy-4-(3-methyl-benzyloxy)-benzaldehyde
VS-04864

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

MFCD01963559 [DBID]
ZERO/004784 [DBID]
ZINC00227060 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 191.3±12.4 °C
Index of Refraction: 1.584
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.62
ACD/KOC (pH 5.5): 1508.71
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.62
ACD/KOC (pH 7.4): 1508.71
Polar Surface Area: 36 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 226.1±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  18.02
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-009  atm-m3/mole
   Group Method:   2.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -6.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2286
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7952
   Biowin6 (MITI Non-Linear Model):   0.8261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1880
 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):  0.00569 Pa (4.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000527 
       Octanol/air (Koa) model:  0.00583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  0.318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6245 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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 = 2.080 (BCF = 120.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3663  hours   (152.6 days)
    Half-Life from Model Lake : 4.009E+004  hours   (1671 days)

 Removal In Wastewater Treatment:
    Total removal:              15.80  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           5.63         1000       
   Water     17.2            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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