ChemSpider 2D Image | 2-[(2,6-DICHLOROBENZYL)OXY]BENZALDEHYDE | C14H10Cl2O2

2-[(2,6-DICHLOROBENZYL)OXY]BENZALDEHYDE

  • Molecular FormulaC14H10Cl2O2
  • Average mass281.134 Da
  • Monoisotopic mass280.005798 Da
  • ChemSpider ID2915365

More details:

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

175203-16-4 [RN]
2-[(2,6-Dichlorbenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
2-[(2,6-DICHLOROBENZYL)OXY]BENZALDEHYDE [ACD/IUPAC Name]
2-[(2,6-Dichlorobenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
2-[(2,6-dichlorophenyl)methoxy]benzaldehyde
Benzaldehyde, 2-[(2,6-dichlorophenyl)methoxy]- [ACD/Index Name]
[175203-16-4] [RN]
2-((2,6-Dichlorobenzyl)oxy)benzaldehyde
2-(2,6-Dichlorobenzyloxy)benzaldehyde
2-(2,6-Dichloro-benzyloxy)-benzaldehyde
More...

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

CCRIS 4693 [DBID]
MFCD00068029 [DBID]
ZINC02170104 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 413.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 169.9±24.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3024.58
    ACD/KOC (pH 5.5): 10790.83
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3024.58
    ACD/KOC (pH 7.4): 10790.83
    Polar Surface Area: 26 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 209.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  1.286
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-008  atm-m3/mole
   Group Method:   2.13E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -5.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6654
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1289  (months      )
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4965
   Biowin6 (MITI Non-Linear Model):   0.2234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3432
 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):  0.00505 Pa (3.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  0.457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8324 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2610
      Log Koc:  3.417 

 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 = 2.987 (BCF = 969.8)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4611  hours   (192.1 days)
    Half-Life from Model Lake : 5.044E+004  hours   (2102 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.146           8.33         1000       
   Water     9.74            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  18.7            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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