1-(3,4,5,5',6,6'-Hexahydro-2,3'-bipyridin-1'(4'H)-yl)ethanone

Molecular FormulaC₁₂H₁₈N₂O
Average mass206.284 Da
Monoisotopic mass206.141907 Da
ChemSpider ID84203

More details:

Names and Synonyms
Database ID(s)

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

1-(3,4,5,5',6,6'-Hexahydro-2,3'-bipyridin-1'(4'H)-yl)ethanon [German] [ACD/IUPAC Name]

1-(3,4,5,5',6,6'-Hexahydro-2,3'-bipyridin-1'(4'H)-yl)ethanone [ACD/IUPAC Name]

1-(3,4,5,5',6,6'-Hexahydro-2,3'-bipyridin-1'(4'H)-yl)éthanone [French] [ACD/IUPAC Name]

Ethanone, 1-(3,4,5,5',6,6'-hexahydro[2,3'-bipyridin]-1'(4'H)-yl)- [ACD/Index Name]

2,3'-BIPYRIDINE, 1'-ACETYL-1',3,4,4',5,5',6,6'-OCTAHYDRO-

52195-93-4 [RN]

5329-87-3 [RN]

N-Acetylhystrine

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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

1749 (estimated with error: 89) NIST Spectra mainlib_47412

Retention Index (Normal Alkane):

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

Density:	1.1±0.1 g/cm³
Boiling Point:	347.5±42.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	59.2±3.0 kJ/mol
Flash Point:	164.0±27.9 °C
Index of Refraction:	1.584
Molar Refractivity:	60.4±0.5 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.00
ACD/LogD (pH 5.5):	-0.13
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.69
ACD/LogD (pH 7.4):	0.96
ACD/BCF (pH 7.4):	1.98
ACD/KOC (pH 7.4):	32.83
Polar Surface Area:	33 Å²
Polarizability:	24.0±0.5 10^-24cm³
Surface Tension:	42.1±7.0 dyne/cm
Molar Volume:	180.7±7.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000335 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):  34.45
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.018E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8595
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7555  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3697
   Biowin6 (MITI Non-Linear Model):   0.3015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7250
 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):  0.0447 Pa (0.000335 mm Hg)
  Log Koa (Koawin est  ): 10.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00242 
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9020 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2691
      Log Koc:  3.430 

 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 = 2.069 (BCF = 117.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.121E+004  hours   (3800 days)
    Half-Life from Model Lake : 9.951E+005  hours   (4.146E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0435          2.84         1000       
   Water     13.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site

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1-(3,4,5,5',6,6'-Hexahydro-2,3'-bipyridin-1'(4'H)-yl)ethanone

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Retention Index (Kovats):

Retention Index (Normal Alkane):

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