ChemSpider 2D Image | 4-(3,4-Dimethoxybenzyl)piperidine | C14H21NO2

4-(3,4-Dimethoxybenzyl)piperidine

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID14580709

More details:






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

121278-66-8 [RN]
4-(3,4-Dimethoxybenzyl)piperidin [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxybenzyl)piperidine [ACD/IUPAC Name]
4-(3,4-Dimethoxy-benzyl)-piperidine
4-(3,4-Diméthoxybenzyl)pipéridine [French] [ACD/IUPAC Name]
4-[(3,4-dimethoxyphenyl)methyl]piperidine
Piperidine, 4-[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
4-(3,4-dimethoxy-benzyl)piperidine
4-(3,4-Dimethoxybenzyl)-piperidine
AGN-PC-01A9BQ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 350.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 145.9±14.6 °C
    Index of Refraction: 1.514
    Molar Refractivity: 68.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 30 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 228.8±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) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  338.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  108.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000244 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):  862.5
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  311.65 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.44E-009  atm-m3/mole
       Group Method:   9.96E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.318E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -6.580  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.540
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1078
       Biowin2 (Non-Linear Model)     :   0.9971
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5125  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6372  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4969
       Biowin6 (MITI Non-Linear Model):   0.3066
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3616
     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):  0.0325 Pa (0.000244 mm Hg)
      Log Koa (Koawin est  ): 9.540
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.22E-005 
           Octanol/air (Koa) model:  0.000851 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00332 
           Mackay model           :  0.00732 
           Octanol/air (Koa) model:  0.0638 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 139.8333 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.918 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3297
          Log Koc:  3.518 
    
     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 = 1.578 (BCF = 37.86)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       9019  hours   (375.8 days)
        Half-Life from Model Lake : 9.852E+004  hours   (4105 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.37  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.077           1.84         1000       
       Water     19.2            900          1000       
       Soil      80.4            1.8e+003     1000       
       Sediment  0.4             8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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