ChemSpider 2D Image | Tröger's base | C17H18N2

Tröger's base

  • Molecular FormulaC17H18N2
  • Average mass250.338 Da
  • Monoisotopic mass250.147003 Da
  • ChemSpider ID170601

More details:

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

(-)-TROGER'S BASE
(+)-Troger's Base
(±)-Troeger's base
(±)-Troger's base
(5R,11R)-(-)-2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocin
(5S,11S)-(+)-2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine
2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f](1,5)diazocine
2,8-dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine
2,8-Dimethyl-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine
5,13-Dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

132225_ALDRICH [DBID]
40764_FLUKA [DBID]
40765_FLUKA [DBID]
CBDivE_011389 [DBID]
MLS000105151 [DBID]
NSC 68211 [DBID]
NSC68211 [DBID]
SMR000055080 [DBID]
ZINC00119416 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.5±16.5 °C
Index of Refraction: 1.685
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 513.09
ACD/KOC (pH 5.5): 2912.13
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 589.40
ACD/KOC (pH 7.4): 3345.26
Polar Surface Area: 6 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 205.9±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 5.68E-005 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):  11.2
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3272
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9866  (months      )
   Biowin4 (Primary Survey Model) :   2.7735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1617
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7644
 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):  0.00757 Pa (5.68E-005 mm Hg)
  Log Koa (Koawin est  ): 7.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000396 
       Octanol/air (Koa) model:  9.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.000724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.4261 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.806 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.751E+004
      Log Koc:  4.243 

 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 = 2.296 (BCF = 197.7)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      181.5  hours   (7.562 days)
    Half-Life from Model Lake :       2113  hours   (88.03 days)

 Removal In Wastewater Treatment:
    Total removal:              25.49  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.99  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0259          0.86         1000       
   Water     13.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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