ChemSpider 2D Image | (2R)-2-(1-Naphthyl)-1-[(2E)-3-phenyl-2-propen-1-yl]piperidine | C24H25N

(2R)-2-(1-Naphthyl)-1-[(2E)-3-phenyl-2-propen-1-yl]piperidine

  • Molecular FormulaC24H25N
  • Average mass327.462 Da
  • Monoisotopic mass327.198700 Da
  • ChemSpider ID4947994

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(1-Naphthyl)-1-[(2E)-3-phenyl-2-propen-1-yl]piperidin [German] [ACD/IUPAC Name]
(2R)-2-(1-Naphthyl)-1-[(2E)-3-phenyl-2-propen-1-yl]piperidine [ACD/IUPAC Name]
(2R)-2-(1-Naphtyl)-1-[(2E)-3-phényl-2-propén-1-yl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-(1-naphthalenyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-, (2R)- [ACD/Index Name]
(2R)-2-naphthalen-1-yl-1-[(E)-3-phenylprop-2-enyl]piperidine
(R-(E))-2-(1-NAPHTHALENYL)-1-(3-PHENYL-2-ALLYL)PIPERIDINE
77184-03-3 [RN]
Piperidine, 2-(1-naphthalenyl)-1-(3-phenyl-2-propenyl)-, (R-(E))-
San 85-190
San-85-190

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 222.8±23.9 °C
Index of Refraction: 1.641
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 15.34
ACD/KOC (pH 5.5): 34.21
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 230.85
ACD/KOC (pH 7.4): 514.80
Polar Surface Area: 3 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 302.2±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-009  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.1684
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5145
   Biowin2 (Non-Linear Model)     :   0.1125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2427  (months      )
   Biowin4 (Primary Survey Model) :   3.0922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7338
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2795 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 228.8795 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.12E+006
      Log Koc:  6.852 

 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 = 4.447 (BCF = 2.801e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.054E+004  hours   (2523 days)
    Half-Life from Model Lake : 6.606E+005  hours   (2.753E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0088          0.901        1000       
   Water     1.75            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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