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Search term: MF = 'C_{18}H_{21}N'
ChemSpider 2D Image | 2-Adamantan-1-yl-1H-indole | C18H21N

2-Adamantan-1-yl-1H-indole

  • Molecular FormulaC18H21N
  • Average mass251.366 Da
  • Monoisotopic mass251.167404 Da
  • ChemSpider ID2365031

More details:

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

1H-Indole, 2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2-(Adamantan-1-yl)-1H-indol [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1H-indole [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1H-indole [French] [ACD/IUPAC Name]
2-Adamantan-1-yl-1H-indole
2-(1-adamantyl)-1H-indole
2-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-indole
26845-72-7 [RN]
adamantylindole
MFCD01837293 [MDL number]

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

BAS 00533867 [DBID]
ChemDiv3_003390 [DBID]
ZINC04185950 [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: 422.4±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 185.7±12.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5279.59
    ACD/KOC (pH 5.5): 16077.91
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5279.59
    ACD/KOC (pH 7.4): 16077.91
    Polar Surface Area: 16 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 210.8±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.335
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4439
   Biowin2 (Non-Linear Model)     :   0.0925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2287
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5770
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.3085 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.731E+005
      Log Koc:  5.572 

 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 = 3.665 (BCF = 4625)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7935  hours   (330.6 days)
    Half-Life from Model Lake :  8.67E+004  hours   (3613 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0253          1.17         1000       
   Water     5.91            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  51.6            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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