ChemSpider 2D Image | N-[1-Benzyl-4-(methoxymethyl)-4-piperidinyl]-N-phenylpropanamide | C23H30N2O2

N-[1-Benzyl-4-(methoxymethyl)-4-piperidinyl]-N-phenylpropanamide

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID2285005

More details:






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

1-Benzyl-4-[N-(1-propanoyl)-N-phenylamino]-4-methoxymethylpiperidine
262-596-0 [EINECS]
61086-12-2 [RN]
N-(1-Benzyl-4-(methoxymethyl)piperidin-4-yl)-N-phenylpropionamide
N-[1-Benzyl-4-(methoxymethyl)-4-piperidinyl]-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-[1-Benzyl-4-(methoxymethyl)-4-piperidinyl]-N-phenylpropanamide [ACD/IUPAC Name]
N-[1-Benzyl-4-(méthoxyméthyl)-4-pipéridinyl]-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-[1-Benzyl-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
N-[4-(Methoxymethyl)-1-(phenylmethyl)-4-piperidinyl]-N-phenylpropanamide
Propanamide, N-[4-(methoxymethyl)-1-(phenylmethyl)-4-piperidinyl]-N-phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-46089]
    • Safety:

      20/21/22 Novochemy [NC-46089]
      20/21/36/37/39 Novochemy [NC-46089]
      GHS07; GHS09 Novochemy [NC-46089]
      H332; H403 Novochemy [NC-46089]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-46089]
      Warning Novochemy [NC-46089]
      Xn Novochemy [NC-46089]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.6±25.9 °C
Index of Refraction: 1.577
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 6.84
ACD/KOC (pH 5.5): 51.89
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 152.95
ACD/KOC (pH 7.4): 1161.16
Polar Surface Area: 33 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 331.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.46E-008 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):  7.373
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.241E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3028
   Biowin2 (Non-Linear Model)     :   0.0362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9035  (months      )
   Biowin4 (Primary Survey Model) :   3.0830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0623
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5106
 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):  1.26E-005 Pa (9.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2103 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.919E+004
      Log Koc:  4.283 

 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 = 1.846 (BCF = 70.22)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+010  hours   (4.324E+008 days)
    Half-Life from Model Lake : 1.132E+011  hours   (4.717E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       7.14e-006       2.05         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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