ChemSpider 2D Image | 3-Ethoxy-4-(2-naphthylmethoxy)benzaldehyde | C20H18O3

3-Ethoxy-4-(2-naphthylmethoxy)benzaldehyde

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID715327

More details:






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

3-Ethoxy-4-(2-naphthylmethoxy)benzaldehyd [German] [ACD/IUPAC Name]
3-Ethoxy-4-(2-naphthylmethoxy)benzaldehyde [ACD/IUPAC Name]
3-Éthoxy-4-(2-naphtylméthoxy)benzaldéhyde [French] [ACD/IUPAC Name]
3-ethoxy-4-(naphthalen-2-ylmethoxy)benzaldehyde
Benzaldehyde, 3-ethoxy-4-(2-naphthalenylmethoxy)- [ACD/Index Name]
3-Ethoxy-4-(naphthalen-2-ylmethoxy)-benzaldehyde
3-ETHOXY-4-[(NAPHTHALEN-2-YL)METHOXY]BENZALDEHYDE
426217-17-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD02629482 [MDL number]

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

AH-487/15276110 [DBID]
ZINC00333948 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 243.6±11.0 °C
    Index of Refraction: 1.636
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2955.77
    ACD/KOC (pH 5.5): 10614.53
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2955.77
    ACD/KOC (pH 7.4): 10614.53
    Polar Surface Area: 36 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 260.4±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) =  4.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  441.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  165.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.85E-008  (Modified Grain method)
        Subcooled liquid VP: 7.99E-007 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):  1.029
           log Kow used: 4.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.061938 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.92E-010  atm-m3/mole
       Group Method:   2.23E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.116E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.73  (KowWin est)
      Log Kaw used:  -7.696  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.426
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1501
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4282  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7566  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6789
       Biowin6 (MITI Non-Linear Model):   0.6447
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2995
     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):  0.000107 Pa (7.99E-007 mm Hg)
      Log Koa (Koawin est  ): 12.426
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0282 
           Octanol/air (Koa) model:  0.655 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.504 
           Mackay model           :  0.693 
           Octanol/air (Koa) model:  0.981 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.8565 E-12 cm3/molecule-sec
          Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.397 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.392E+004
          Log Koc:  4.144 
    
     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 = 2.942 (BCF = 875.3)
           log Kow used: 4.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 4.596E+004  hours   (1915 days)
        Half-Life from Model Lake : 5.015E+005  hours   (2.09E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              67.35  percent
        Total biodegradation:        0.61  percent
        Total sludge adsorption:    66.74  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       0.0719          2.79         1000       
       Water     12.5            900          1000       
       Soil      71.6            1.8e+003     1000       
       Sediment  15.8            8.1e+003     0          
         Persistence Time: 1.43e+003 hr
    
    
    
    
                        

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