ChemSpider 2D Image | 3-Phenyl-1-(2-pyridinyl)-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridine | C26H30N2

3-Phenyl-1-(2-pyridinyl)-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridine

  • Molecular FormulaC26H30N2
  • Average mass370.530 Da
  • Monoisotopic mass370.240906 Da
  • ChemSpider ID9785148

More details:

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

3-Phenyl-1-(2-pyridinyl)-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridin [German] [ACD/IUPAC Name]
3-Phenyl-1-(2-pyridinyl)-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridine [ACD/IUPAC Name]
3-Phényl-1-(2-pyridinyl)-5,6,7,8,9,10,11,12,13,14-décahydrocyclododéca[c]pyridine [French] [ACD/IUPAC Name]
3-Phenyl-1-(pyridin-2-yl)-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridine
871798-86-6 [RN]
Cyclododeca[c]pyridine, 5,6,7,8,9,10,11,12,13,14-decahydro-3-phenyl-1-(2-pyridinyl)- [ACD/Index Name]
CYCLODODECA[C]PYRIDINE,5,6,7,8,9,10,11,12,13,14-DECAHYDRO-3-PHENYL-1-(2-PYRIDINYL)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 203.9±21.7 °C
Index of Refraction: 1.559
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 7.04
ACD/BCF (pH 5.5): 120038.73
ACD/KOC (pH 5.5): 133688.16
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 180668.59
ACD/KOC (pH 7.4): 201212.14
Polar Surface Area: 26 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 359.7±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-011  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  0.0006142
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-010  atm-m3/mole
   Group Method:   1.07E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -7.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4994
   Biowin2 (Non-Linear Model)     :   0.0707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8243  (months      )
   Biowin4 (Primary Survey Model) :   3.1435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3286
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1784
 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):  9.73E-007 Pa (7.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  2.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0126 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.192E+006
      Log Koc:  6.622 

 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 = 3.365 (BCF = 2316)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.053E+007  hours   (4.389E+005 days)
    Half-Life from Model Lake : 1.149E+008  hours   (4.788E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0258          12.2         1000       
   Water     1.22            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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