ChemSpider 2D Image | 3-(3-chloro-benzyloxy)-4-methoxy-benzaldehyde | C15H13ClO3

3-(3-chloro-benzyloxy)-4-methoxy-benzaldehyde

  • Molecular FormulaC15H13ClO3
  • Average mass276.715 Da
  • Monoisotopic mass276.055328 Da
  • ChemSpider ID504740

More details:

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

3-(3-chloro-benzyloxy)-4-methoxy-benzaldehyde
3-[(3-Chlorbenzyl)oxy]-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-[(3-Chlorobenzyl)oxy]-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-[(3-Chlorobenzyl)oxy]-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3-[(3-chlorophenyl)methoxy]-4-methoxybenzaldehyde
447428-98-0 [RN]
Benzaldehyde, 3-[(3-chlorophenyl)methoxy]-4-methoxy- [ACD/Index Name]
[447428-98-0] [RN]
3-((3-Chlorobenzyl)oxy)-4-methoxybenzaldehyde
AC1LBD8R
More...

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

MFCD02815468 [DBID]
A2548/0108487 [DBID]
AG-205/40650410 [DBID]
ZINC00088822 [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: 419.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 170.0±24.9 °C
Index of Refraction: 1.599
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: 3.86
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.08
ACD/KOC (pH 5.5): 1858.41
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.08
ACD/KOC (pH 7.4): 1858.41
Polar Surface Area: 36 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 221.8±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  11.41
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-009  atm-m3/mole
   Group Method:   2.03E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.552E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -6.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9818
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6992
   Biowin6 (MITI Non-Linear Model):   0.6089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2483 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0431 (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 = 2.155 (BCF = 142.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4799  hours   (200 days)
    Half-Life from Model Lake :  5.25E+004  hours   (2187 days)

 Removal In Wastewater Treatment:
    Total removal:              18.77  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.238           7.08         1000       
   Water     16.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement