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Search term: MF = 'C_{27}H_{30}N_{2}O_{3}'
ChemSpider 2D Image | 3-[(4-Methoxyphenoxy)methyl]-N-[4-(1-piperidinylmethyl)phenyl]benzamide | C27H30N2O3

3-[(4-Methoxyphenoxy)methyl]-N-[4-(1-piperidinylmethyl)phenyl]benzamide

  • Molecular FormulaC27H30N2O3
  • Average mass430.539 Da
  • Monoisotopic mass430.225647 Da
  • ChemSpider ID863426

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

3-[(4-Methoxyphenoxy)methyl]-N-[4-(1-piperidinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-[(4-Methoxyphenoxy)methyl]-N-[4-(1-piperidinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
3-[(4-Méthoxyphénoxy)méthyl]-N-[4-(1-pipéridinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(4-methoxyphenoxy)methyl]-N-[4-(1-piperidinylmethyl)phenyl]- [ACD/Index Name]
{3-[(4-methoxyphenoxy)methyl]phenyl}-N-[4-(piperidylmethyl)phenyl]carboxamide
3-(4-Methoxy-phenoxymethyl)-N-(4-piperidin-1-ylmethyl-phenyl)-benzamide
3-(4-METHOXYPHENOXYMETHYL)-N-[4-(PIPERIDIN-1-YLMETHYL)PHENYL]BENZAMIDE
3-[(4-methoxyphenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
3-[(4-METHOXYPHENOXY)METHYL]-N-{4-[(PIPERIDIN-1-YL)METHYL]PHENYL}BENZAMIDE
723253-02-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000702848 [DBID]
SMR000228094 [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: 535.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.8±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 2.37
    ACD/KOC (pH 5.5): 9.15
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 44.65
    ACD/KOC (pH 7.4): 172.30
    Polar Surface Area: 51 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 363.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-013  (Modified Grain method)
    Subcooled liquid VP: 6.68E-011 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):  0.02765
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.667E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -14.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8113
   Biowin2 (Non-Linear Model)     :   0.8653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8225  (months      )
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2901
 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):  8.91E-009 Pa (6.68E-011 mm Hg)
  Log Koa (Koawin est  ): 19.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  337 
       Octanol/air (Koa) model:  1.47E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.7143 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.141E+005
      Log Koc:  5.331 

 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 = 3.677 (BCF = 4748)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.23E+012  hours   (2.596E+011 days)
    Half-Life from Model Lake : 6.796E+013  hours   (2.832E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       1.36e-005       1.8          1000       
   Water     3.36            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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