ChemSpider 2D Image | (R )-5-(2-aminopropyl)-1-(3-benzyloxypropyl) indoline-7-carbonitrile | C22H27N3O

(R )-5-(2-aminopropyl)-1-(3-benzyloxypropyl) indoline-7-carbonitrile

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID8078627
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R )-5-(2-aminopropyl)-1-(3-benzyloxypropyl) indoline-7-carbonitrile
1H-Indole-7-carbonitrile, 5-[(2R)-2-aminopropyl]-2,3-dihydro-1-[3-(phenylmethoxy)propyl]- [ACD/Index Name]
459868-73-6 [RN]
5-[(2R)-2-Aminopropyl]-1-[3-(benzyloxy)propyl]-7-indolincarbonitril [German] [ACD/IUPAC Name]
5-[(2R)-2-Aminopropyl]-1-[3-(benzyloxy)propyl]-7-indolinecarbonitrile [ACD/IUPAC Name]
5-[(2R)-2-Aminopropyl]-1-[3-(benzyloxy)propyl]-7-indolinecarbonitrile [French] [ACD/IUPAC Name]
(R ) -5-(2-aminopropyl)-1-(3-benzyloxypropyl) indoline-7-carbonitrile
(R)-5-(2-Aminopropyl)-1-(3-(benzyloxy)propyl)indoline-7-carbonitrile
[459868-73-6]
5-[(2R)-2-aminopropyl]-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 539.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 8.99
Polar Surface Area: 62 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 303.8±5.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  18.17
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.7504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9778  (months      )
   Biowin4 (Primary Survey Model) :   2.8917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2978
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3069
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  310 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9179 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.673E+004
      Log Koc:  4.224 

 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 = 2.256 (BCF = 180.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.168E+009  hours   (3.403E+008 days)
    Half-Life from Model Lake : 8.911E+010  hours   (3.713E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       7.65e-006       2.95         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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