ChemSpider 2D Image | pipradimadol | C24H37ClN2O2

pipradimadol

  • Molecular FormulaC24H37ClN2O2
  • Average mass421.016 Da
  • Monoisotopic mass420.254364 Da
  • ChemSpider ID62115

More details:

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

1-(o-Chlorophenethyl)-N-cyclohexyl-4-hydroxy-N,a,a-trimethyl-4-piperidineacetamide
1-(o-Chlorophenethyl)-N-cyclohexyl-4-hydroxy-N,α,α-trimethyl-4-piperidineacetamide
2-{1-[2-(2-Chlorophenyl)ethyl]-4-hydroxy-4-piperidinyl}-N-cyclohexyl-N,2-dimethylpropanamide [ACD/IUPAC Name]
2-{1-[2-(2-Chlorophényl)éthyl]-4-hydroxy-4-pipéridinyl}-N-cyclohexyl-N,2-diméthylpropanamide [French] [ACD/IUPAC Name]
2-{1-[2-(2-Chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl}-N-cyclohexyl-N,2-dimethylpropanamide
2-{1-[2-(2-Chlorphenyl)ethyl]-4-hydroxy-4-piperidinyl}-N-cyclohexyl-N,2-dimethylpropanamid [German] [ACD/IUPAC Name]
4-Piperidineacetamide, 1-(2-(2-chlorophenyl)ethyl)-N-cyclohexyl-4-hydroxy-N,α,α-trimethyl-
4-Piperidineacetamide, 1-[2-(2-chlorophenyl)ethyl]-N-cyclohexyl-4-hydroxy-N,α,α-trimethyl- [ACD/Index Name]
68797-29-5 [RN]
CBI6614BOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4680 [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: 563.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 294.5±25.9 °C
Index of Refraction: 1.571
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 16.38
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 173.88
ACD/KOC (pH 7.4): 823.65
Polar Surface Area: 44 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 365.8±5.0 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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-013  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  0.1956
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -13.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0564
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6170  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1394
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6343
 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):  1.21E-008 Pa (9.08E-011 mm Hg)
  Log Koa (Koawin est  ): 18.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  1.01E+006 
   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 = 145.4603 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 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    :  1.914E+004
      Log Koc:  4.282 

 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 = 2.964 (BCF = 920.9)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+012  hours   (1.468E+011 days)
    Half-Life from Model Lake : 3.843E+013  hours   (1.601E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       7.26e-006       1.76         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

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