ChemSpider 2D Image | 3-(1-Azepanylmethyl)-4-methoxybenzaldehyde | C15H21NO2

3-(1-Azepanylmethyl)-4-methoxybenzaldehyde

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID2411589

More details:

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

3-(1-Azepanylmethyl)-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-(1-Azepanylmethyl)-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-(1-Azépanylméthyl)-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3-(azepan-1-ylmethyl)-4-methoxybenzaldehyde
3-[(AZEPAN-1-YL)METHYL]-4-METHOXYBENZALDEHYDE
842972-97-8 [RN]
Benzaldehyde, 3-[(hexahydro-1H-azepin-1-yl)methyl]-4-methoxy- [ACD/Index Name]
2-(Azepan-1-ylmethyl)-4-methoxybenzaldehyde
3-(azaperhydroepinylmethyl)-4-methoxybenzaldehyde
3-Azepan-1-ylmethyl-4-methoxy-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10238708 [DBID]
MFCD03422304 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.4±25.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 20.85
    Polar Surface Area: 30 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 229.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  313.4
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  973.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8411
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5858
   Biowin6 (MITI Non-Linear Model):   0.5711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0315
 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):  0.013 Pa (9.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00827 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0414 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1267
      Log Koc:  3.103 

 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 = 1.915 (BCF = 82.28)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+006  hours   (6.448E+004 days)
    Half-Life from Model Lake : 1.688E+007  hours   (7.034E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00426         2            1000       
   Water     12.1            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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