ChemSpider 2D Image | (3S)-1'-(4-Iodobenzyl)-3-phenyl-3,4'-bipiperidine-2,6-dione | C23H25IN2O2

(3S)-1'-(4-Iodobenzyl)-3-phenyl-3,4'-bipiperidine-2,6-dione

  • Molecular FormulaC23H25IN2O2
  • Average mass488.361 Da
  • Monoisotopic mass488.096069 Da
  • ChemSpider ID9929923

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1'-(4-Iodbenzyl)-3-phenyl-3,4'-bipiperidin-2,6-dion [German] [ACD/IUPAC Name]
(3S)-1'-(4-Iodobenzyl)-3-phenyl-3,4'-bipiperidine-2,6-dione [ACD/IUPAC Name]
(3S)-1'-(4-Iodobenzyl)-3-phényl-3,4'-bipipéridine-2,6-dione [French] [ACD/IUPAC Name]
[3,4'-Bipiperidine]-2,6-dione, 1'-[(4-iodophenyl)methyl]-3-phenyl-, (3S)- [ACD/Index Name]
119478-57-8 [RN]
4-Iododexetimide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 585.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 307.9±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 13.22
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 131.99
ACD/KOC (pH 7.4): 653.68
Polar Surface Area: 49 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 329.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-016  (Modified Grain method)
    Subcooled liquid VP: 8.03E-013 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):  0.09728
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.370E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5047
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6301  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5795  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9929
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9017
 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):  1.07E-010 Pa (8.03E-013 mm Hg)
  Log Koa (Koawin est  ): 16.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+004 
       Octanol/air (Koa) model:  7.26E+003 
   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 = 136.7909 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 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    :  7.025E+005
      Log Koc:  5.847 

 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 = 2.854 (BCF = 714)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+010  hours   (1.563E+009 days)
    Half-Life from Model Lake : 4.091E+011  hours   (1.705E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0139          1.88         1000       
   Water     5.05            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 5.46e+003 hr

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