ChemSpider 2D Image | N-{3-[(1S,2R,4R)-Bicyclo[2.2.1]hept-2-yl]-2-propyn-1-yl}-N-methylcyclohexanaminium | C17H28N

N-{3-[(1S,2R,4R)-Bicyclo[2.2.1]hept-2-yl]-2-propyn-1-yl}-N-methylcyclohexanaminium

  • Molecular FormulaC17H28N
  • Average mass246.410 Da
  • Monoisotopic mass246.221619 Da
  • ChemSpider ID1463172

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Cyclohexanaminium, N-[3-[(1S,2R,4R)-bicyclo[2.2.1]hept-2-yl]-2-propyn-1-yl]-N-methyl- [ACD/Index Name]
N-{3-[(1S,2R,4R)-Bicyclo[2.2.1]hept-2-yl]-2-propin-1-yl}-N-methylcyclohexanaminium [German] [ACD/IUPAC Name]
N-{3-[(1S,2R,4R)-Bicyclo[2.2.1]hept-2-yl]-2-propyn-1-yl}-N-methylcyclohexanaminium [ACD/IUPAC Name]
N-{3-[(1S,2R,4R)-Bicyclo[2.2.1]hept-2-yl]-2-propyn-1-yl}-N-méthylcyclohexanaminium [French] [ACD/IUPAC Name]

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

ZINC02274647 [DBID]

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

Density:
Boiling Point: 356.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 153.2±18.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 24.32
ACD/KOC (pH 5.5): 102.62
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 880.66
ACD/KOC (pH 7.4): 3715.95
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000516 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):  8.808
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.314E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4255
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2147
 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):  0.0688 Pa (0.000516 mm Hg)
  Log Koa (Koawin est  ): 8.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-005 
       Octanol/air (Koa) model:  9.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  0.00786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4396 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.763E+004
      Log Koc:  4.246 

 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 = 3.323 (BCF = 2106)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.65  hours   (3.777 days)
    Half-Life from Model Lake :       1120  hours   (46.68 days)

 Removal In Wastewater Treatment:
    Total removal:              83.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.01  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0548          1.76         1000       
   Water     9.45            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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