ChemSpider 2D Image | 4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline | C18H20N2

4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID50435

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridin-5-yl]anilin [German] [ACD/IUPAC Name]
4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline [ACD/IUPAC Name]
4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-Hexahydro-1H-indéno[1,2-b]pyridin-5-yl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]- [ACD/Index Name]
(+)-2,3,4,4a,5,9b-Hexahydro-5-(4-aminophenyl)-1H-indeno(1,2-b)pyridine
(+)-5-(4-Aminophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno(1,2-b)pyridine
107035-11-0 [RN]
1H-Indeno(1,2-b)pyridine, 2,3,4,4a,5,9b-hexahydro-5-(4-aminophenyl)-, (+)-
4-(2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridin-5-yl)-phenylamine
4-[(4aS,5R,9bS)-1H,2H,3H,4H,4aH,5H,9bH-indeno[1,2-b]pyridin-5-yl]aniline

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

BRN 6065660 [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: 442.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 262.7±32.3 °C
Index of Refraction: 1.625
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.93
Polar Surface Area: 38 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 233.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  504.1
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.902E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -9.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5964
   Biowin2 (Non-Linear Model)     :   0.2758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3968
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6559 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.791E+004
      Log Koc:  4.832 

 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 = 1.643 (BCF = 44)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.958E+007  hours   (2.066E+006 days)
    Half-Life from Model Lake : 5.409E+008  hours   (2.254E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000188        1.12         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.317           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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