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Search term: MF = 'C_{21}H_{25}N'

ChemSpider 2D Image | (4aS,5S,9bS)-5-Phenyl-1-propyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine | C21H25N

(4aS,5S,9bS)-5-Phenyl-1-propyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID50434
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4aS,5S,9bS)-5-Phenyl-1-propyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin [German] [ACD/IUPAC Name]
(4aS,5S,9bS)-5-Phenyl-1-propyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine [ACD/IUPAC Name]
(4aS,5S,9bS)-5-Phényl-1-propyl-2,3,4,4a,5,9b-hexahydro-1H-indéno[1,2-b]pyridine [French] [ACD/IUPAC Name]
1H-Indeno[1,2-b]pyridine, 2,3,4,4a,5,9b-hexahydro-5-phenyl-1-propyl-, (4aS,5S,9bS)- [ACD/Index Name]
(4aS,5S,9bS)-5-phenyl-1-propyl-1H,2H,3H,4H,4aH,5H,9bH-indeno[1,2-b]pyridine
1H-INDENO(1,2-b)PYRIDINE, 2,3,4,4a,5,9b-HEXAHYDRO-5-PHENYL-1-PROPYL-, (4a-α,
1H-Indeno(1,2-b)pyridine, 2,3,4,4a,5,9b-hexahydro-5-phenyl-1-propyl-, (4a-α,5-β,9b-α)-
1H-INDENO[1,2-B]PYRIDINE, 2,3,4,4A,5,9B-HEXAHYDRO-5-PHENYL-1-PROPYL-, (4AALPHA,5β,9BALPHA)-
88763-07-9 [RN]

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

BRN 5753630 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 176.4±19.8 °C
Index of Refraction: 1.574
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 16.34
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 102.83
ACD/KOC (pH 7.4): 316.46
Polar Surface Area: 3 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 279.8±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  5.566
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.738E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.2736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.0756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0144
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2759
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 10.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.00402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7432 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+006
      Log Koc:  6.046 

 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 = 3.268 (BCF = 1855)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4739  hours   (197.4 days)
    Half-Life from Model Lake : 5.184E+004  hours   (2160 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0399          2.14         1000       
   Water     7.76            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  32.7            1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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