ChemSpider 2D Image | 2-[(4-Chlorobenzyl)oxy]-1-naphthaldehyde | C18H13ClO2

2-[(4-Chlorobenzyl)oxy]-1-naphthaldehyde

  • Molecular FormulaC18H13ClO2
  • Average mass296.748 Da
  • Monoisotopic mass296.060394 Da
  • ChemSpider ID2611381

More details:

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

1-Naphthalenecarboxaldehyde, 2-[(4-chlorophenyl)methoxy]- [ACD/Index Name]
2-[(4-Chlorbenzyl)oxy]-1-naphthaldehyd [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)oxy]-1-naphtaldéhyde [French] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)oxy]-1-naphthaldehyde [ACD/IUPAC Name]
2-[(4-Chlorophenyl)methoxy]-1-naphthalenecarboxaldehyde
710296-44-9 [RN]
2-(4-Chloro-benzyloxy)-naphthalene-1-carbaldehyde
2-[(4-chlorobenzyl)oxy]naphthalene-1-carbaldehyde
2-[(4-chlorophenyl)methoxy]naphthalene-1-carbaldehyde
2-[(4-chlorophenyl)methoxy]naphthalenecarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04723792 [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: 478.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 192.6±22.2 °C
    Index of Refraction: 1.673
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5052.42
    ACD/KOC (pH 5.5): 15579.64
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5052.42
    ACD/KOC (pH 7.4): 15579.64
    Polar Surface Area: 26 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 231.9±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.3675
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-009  atm-m3/mole
   Group Method:   1.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.968E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -6.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8404
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.2465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2272
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5126 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.753E+004
      Log Koc:  4.244 

 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 = 3.396 (BCF = 2489)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.83E+004  hours   (2429 days)
    Half-Life from Model Lake : 6.362E+005  hours   (2.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.55  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0637          4.98         1000       
   Water     7.59            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  34              8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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