ChemSpider 2D Image | 4-Benzyloxy-2-methoxybenzaldehyde | C15H14O3

4-Benzyloxy-2-methoxybenzaldehyde

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID3500124

More details:

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

4-(Benzyloxy)-2-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-(Benzyloxy)-2-methoxybenzaldehyde [ACD/IUPAC Name]
4-(Benzyloxy)-2-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
4-Benzyloxy-2-methoxybenzaldehyde
58026-14-5 [RN]
Benzaldehyde, 2-methoxy-4-(phenylmethoxy)- [ACD/Index Name]
[58026-14-5] [RN]
2-methoxy-4-(phenylmethoxy)benzaldehyde
2-methoxy-4-benzyloxybenzaldehyde
2-methoxy-4-phenylmethoxybenzaldehyde
More...

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

MFCD01075699 [DBID]
09942_FLUKA [DBID]
516449_ALDRICH [DBID]
547506_ALDRICH [DBID]
547956_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02572617 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 412.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 194.8±11.0 °C
Index of Refraction: 1.590
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 418.31
ACD/KOC (pH 5.5): 2618.63
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 418.31
ACD/KOC (pH 7.4): 2618.63
Polar Surface Area: 36 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 209.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  22.88
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-009  atm-m3/mole
   Group Method:   2.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -6.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3087
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8037
   Biowin6 (MITI Non-Linear Model):   0.8552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6825
 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):  0.0108 Pa (8.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.00603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00996 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3481 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679.7
      Log Koc:  2.832 

 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 = 2.056 (BCF = 113.9)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3815  hours   (158.9 days)
    Half-Life from Model Lake : 4.174E+004  hours   (1739 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0999          2.41         1000       
   Water     17.6            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement