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Search term: DATA_SOURCE in ('Jan Davies')
ChemSpider 2D Image | Trost ligand | C18H20N4O2

Trost ligand

  • Molecular FormulaC18H20N4O2
  • Average mass324.377 Da
  • Monoisotopic mass324.158630 Da
  • ChemSpider ID8006938

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-N,N'-(1S,2S)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE)
(1S,2S)-(+)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane
(1S,2S)-1,2-Bis(2-pyridinecarboxamido)cyclohexane
(1S,2S)-N,N′-1,2-Cyclohexanediylbis(2-pyridinecarboxamide)
(1S,2S)-N,N'-1,2-Cyclohexanediylbis(2-pyridinecarboxamide)
(S,S)-DACH-pyridyl Trost ligand
172138-95-3 [RN]
2-Pyridinecarboxamide, N,N'-(1S,2S)-1,2-cyclohexanediylbis- [ACD/Index Name]
MFCD02684544 [MDL number]
N,N'-(1S,2S)-1,2-Cyclohexandiyldi(2-pyridincarboxamid) [German] [ACD/IUPAC Name]
More...

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

677531_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.0±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.08
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.52
ACD/KOC (pH 7.4): 67.41
Polar Surface Area: 84 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 258.4±5.0 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.82E-010 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):  45.37
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16625 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -16.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7043
   Biowin2 (Non-Linear Model)     :   0.6245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9456  (months      )
   Biowin4 (Primary Survey Model) :   3.7531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1029
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1821
 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):  6.43E-008 Pa (4.82E-010 mm Hg)
  Log Koa (Koawin est  ): 18.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.7 
       Octanol/air (Koa) model:  1.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3940 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.101 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    :  661.1
      Log Koc:  2.820 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.674E+014  hours   (2.781E+013 days)
    Half-Life from Model Lake : 7.281E+015  hours   (3.034E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.61e-008       6.2          1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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