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Search term: MF = 'C_{23}H_{21}N'
ChemSpider 2D Image | 2,6-Di(2,3-dihydro-1H-inden-5-yl)pyridine | C23H21N

2,6-Di(2,3-dihydro-1H-inden-5-yl)pyridine

  • Molecular FormulaC23H21N
  • Average mass311.419 Da
  • Monoisotopic mass311.167389 Da
  • ChemSpider ID256667

More details:

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

2,6-Di(2,3-dihydro-1H-inden-5-yl)pyridin [German] [ACD/IUPAC Name]
2,6-Di(2,3-dihydro-1H-inden-5-yl)pyridine [ACD/IUPAC Name]
2,6-Di(2,3-dihydro-1H-indén-5-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2,6-bis(2,3-dihydro-1H-inden-5-yl)- [ACD/Index Name]
33777-89-8 [RN]
34001-52-0 [RN]

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

NSC155437 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 215.4±21.4 °C
Index of Refraction: 1.641
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20787.55
ACD/KOC (pH 5.5): 42492.53
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21456.00
ACD/KOC (pH 7.4): 43858.92
Polar Surface Area: 13 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 271.4±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  0.01138
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -4.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4447
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0677
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0296
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.5768 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.559 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.227501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.214 Min
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.283E+005
      Log Koc:  5.798 

 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 = 4.679 (BCF = 4.777e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      425.3  hours   (17.72 days)
    Half-Life from Model Lake :       4787  hours   (199.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00536         0.339        1000       
   Water     2.16            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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