ChemSpider 2D Image | sameridine | C21H34N2O

sameridine

  • Molecular FormulaC21H34N2O
  • Average mass330.508 Da
  • Monoisotopic mass330.267120 Da
  • ChemSpider ID59388

More details:






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

143257-97-0 [RN]
4-Piperidinecarboxamide, N-ethyl-1-hexyl-N-methyl-4-phenyl- [ACD/Index Name]
7050
N-Ethyl-1-hexyl-N-methyl-4-phenyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Ethyl-1-hexyl-N-methyl-4-phenyl-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Éthyl-1-hexyl-N-méthyl-4-phényl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-Ethyl-1-hexyl-N-methyl-4-phenylisonipecotamide
N-Ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide
NQP2Y50Y6B
sameridina [Spanish] [INN]
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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: 452.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 172.8±21.1 °C
Index of Refraction: 1.515
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.66
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 94.87
ACD/KOC (pH 7.4): 392.69
Polar Surface Area: 24 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 335.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-006 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):  0.91
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6477
   Biowin2 (Non-Linear Model)     :   0.6689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2560
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2804
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 13.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4182 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.39E+005
      Log Koc:  5.378 

 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 = 2.861 (BCF = 726.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.725E+007  hours   (3.635E+006 days)
    Half-Life from Model Lake : 9.518E+008  hours   (3.966E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000134        1.88         1000       
   Water     9.64            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.71            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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