ChemSpider 2D Image | N-{1-[(3Z)-4-Chloro-3-methyl-3-penten-1-yl]-3-methyl-4-piperidinyl}-N-phenylpropanamide | C21H31ClN2O

N-{1-[(3Z)-4-Chloro-3-methyl-3-penten-1-yl]-3-methyl-4-piperidinyl}-N-phenylpropanamide

  • Molecular FormulaC21H31ClN2O
  • Average mass362.937 Da
  • Monoisotopic mass362.212494 Da
  • ChemSpider ID2333115

  • Double-bond stereo - Double-bond stereo

More details:

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

N-{1-[(3Z)-4-Chlor-3-methyl-3-penten-1-yl]-3-methyl-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{1-[(3Z)-4-Chloro-3-methyl-3-penten-1-yl]-3-methyl-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{1-[(3Z)-4-Chloro-3-méthyl-3-pentén-1-yl]-3-méthyl-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[1-[(3Z)-4-chloro-3-methyl-3-penten-1-yl]-3-methyl-4-piperidinyl]-N-phenyl- [ACD/Index Name]
155125-72-7 [RN]
N-(1-(4-Chloro-3-methyl-3-pentenyl)-3-methyl-4-piperidinyl)-N-phenylpropanamide
Propanamide, N-(1-(4-chloro-3-methyl-3-pentenyl)-3-methyl-4-piperidinyl)-N-phenyl-
PROPANAMIDE,N-[1-(4-CHLORO-3-METHYL-3-PENTEN-1-YL)-3-METHYL-4-PIPERIDINYL]-N-PHENYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 473.8±45.0 °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: 240.4±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 5.24
ACD/KOC (pH 5.5): 21.90
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 262.52
ACD/KOC (pH 7.4): 1097.53
Polar Surface Area: 24 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 339.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 6.08E-007 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):  0.2202
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.286 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -7.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5963
   Biowin2 (Non-Linear Model)     :   0.1505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9369  (months      )
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6017
 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):  8.11E-005 Pa (6.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7693 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.872490 E-17 cm3/molecule-sec
      Half-Life =     0.167 Days (at 7E11 mol/cm3)
      Half-Life =      4.002 Hrs
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.661E+004
      Log Koc:  4.884 

 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 = 3.241 (BCF = 1741)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.178E+006  hours   (1.324E+005 days)
    Half-Life from Model Lake : 3.467E+007  hours   (1.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.00308         1.18         1000       
   Water     5.98            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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