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Search term: MF = 'C_{20}H_{17}N'
ChemSpider 2D Image | 4-(2,2-Diphenylcyclopropyl)pyridine | C20H17N

4-(2,2-Diphenylcyclopropyl)pyridine

  • Molecular FormulaC20H17N
  • Average mass271.356 Da
  • Monoisotopic mass271.136108 Da
  • ChemSpider ID10009602

More details:

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

4-(2,2-Diphenylcyclopropyl)pyridin [German] [ACD/IUPAC Name]
4-(2,2-Diphenylcyclopropyl)pyridine [ACD/IUPAC Name]
4-(2,2-Diphénylcyclopropyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-(2,2-diphenylcyclopropyl)- [ACD/Index Name]
16897-73-7 [RN]
AG-L-08407
AGN-PC-00H4Q4
CTK5J5958
MCULE-9237467867
MolPort-002-801-734

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

AE-842/31986033 [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: 379.8±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 162.3±17.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 297.01
    ACD/KOC (pH 5.5): 1253.04
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1582.96
    ACD/KOC (pH 7.4): 6678.23
    Polar Surface Area: 13 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 237.4±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  21.78
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -5.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.4923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.2253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0640
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0419
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5563 E-12 cm3/molecule-sec
      Half-Life =     1.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.876E+005
      Log Koc:  5.459 

 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 = 3.101 (BCF = 1263)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.448E+004  hours   (1020 days)
    Half-Life from Model Lake : 2.672E+005  hours   (1.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.114           26.9         1000       
   Water     7.17            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  19.2            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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