ChemSpider 2D Image | MFCD00218283 | C18H20N2

MFCD00218283

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID236612

More details:

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

9-(1-Piperidinylmethyl)-9H-carbazol [German] [ACD/IUPAC Name]
9-(1-Piperidinylmethyl)-9H-carbazole [ACD/IUPAC Name]
9-(1-Pipéridinylméthyl)-9H-carbazole [French] [ACD/IUPAC Name]
9-(piperidin-1-ylmethyl)-9H-carbazole
9-(piperidinomethyl)-9h-carbazole
9H-Carbazole, 9-(1-piperidinylmethyl)- [ACD/Index Name]
9-Piperidin-1-ylmethyl-9H-carbazole
MFCD00218283
9-(piperidin-1-ylmethyl)carbazole
9-(piperidylmethyl)carbazole
More...

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

A1112/0052273 [DBID]
BAS 00222461 [DBID]
Maybridge3_000508 [DBID]
NSC109717 [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: 426.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.8±26.5 °C
Index of Refraction: 1.644
Molar Refractivity: 83.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 8.31
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 44.85
ACD/KOC (pH 7.4): 184.14
Polar Surface Area: 8 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 229.9±7.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  2.687
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.799 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2112
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1053  (months      )
   Biowin4 (Primary Survey Model) :   2.8903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0302
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6511
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.3889 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.680 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.276E+004
      Log Koc:  4.631 

 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 = 2.692 (BCF = 492.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      788.4  hours   (32.85 days)
    Half-Life from Model Lake :       8737  hours   (364 days)

 Removal In Wastewater Treatment:
    Total removal:              51.24  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.72  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0186          0.689        1000       
   Water     12.2            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  9.75            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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