ChemSpider 2D Image | calindol | C21H20N2

calindol

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID8058468
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-N-(1H-Indol-2-ylmethyl)-1-(1-naphthyl)ethanamin [German] [ACD/IUPAC Name]
(1R)-N-(1H-Indol-2-ylmethyl)-1-(1-naphthyl)ethanamine [ACD/IUPAC Name]
(1R)-N-(1H-Indol-2-ylméthyl)-1-(1-naphtyl)éthanamine [French] [ACD/IUPAC Name]
1H-Indole-2-methanamine, N-[(1R)-1-(1-naphthalenyl)ethyl]- [ACD/Index Name]
374933-30-9 [RN]
calindol
N-[(1R)-1-(1-Naphthalenyl)ethyl]-1H-indole-2-methanamine
(1R)-N-(1H-indol-2-ylmethyl)-1-naphthalen-1-ylethanamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 504.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.2±24.6 °C
Index of Refraction: 1.699
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 3.34
ACD/KOC (pH 5.5): 11.09
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 22.34
ACD/KOC (pH 7.4): 74.15
Polar Surface Area: 28 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 255.6±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  1.275
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.4633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1147
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1856
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8955 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.565 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.447E+006
      Log Koc:  6.389 

 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 = 2.798 (BCF = 627.4)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.393E+008  hours   (1.83E+007 days)
    Half-Life from Model Lake : 4.792E+009  hours   (1.997E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000158        0.886        1000       
   Water     9.92            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  8.15            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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