ChemSpider 2D Image | 1,1'-[3-(2-Naphthylsulfonyl)-1,2-propanediyl]dipiperidine | C23H32N2O2S

1,1'-[3-(2-Naphthylsulfonyl)-1,2-propanediyl]dipiperidine

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID2230295

More details:

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

1,1'-[3-(2-Naphthylsulfonyl)-1,2-propandiyl]dipiperidin [German] [ACD/IUPAC Name]
1,1'-[3-(2-Naphthylsulfonyl)-1,2-propanediyl]dipiperidine [ACD/IUPAC Name]
1,1'-[3-(2-Naphthylsulfonyl)propane-1,2-diyl]dipiperidine
1,1'-[3-(2-Naphtylsulfonyl)-1,2-propanediyl]dipipéridine [French] [ACD/IUPAC Name]
Piperidine, 1,1'-[1-[(2-naphthalenylsulfonyl)methyl]-1,2-ethanediyl]bis- [ACD/Index Name]
1,1'-[3-(naphthalen-2-ylsulfonyl)propane-1,2-diyl]dipiperidine
1-[3-(2-naphthylsulfonyl)-2-piperidino-propyl]piperidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.0±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 23.54
ACD/KOC (pH 7.4): 106.22
Polar Surface Area: 49 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 343.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-011  (Modified Grain method)
    Subcooled liquid VP: 5.45E-009 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):  18.24
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1463
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8043  (months      )
   Biowin4 (Primary Survey Model) :   2.6938  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3463
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2956
 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):  7.27E-007 Pa (5.45E-009 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.7730 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.329E+006
      Log Koc:  6.124 

 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 = 2.212 (BCF = 162.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+010  hours   (8.688E+008 days)
    Half-Life from Model Lake : 2.275E+011  hours   (9.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       6.46e-005       1.09         1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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