ChemSpider 2D Image | 1-Benzylindoline | C15H15N

1-Benzylindoline

  • Molecular FormulaC15H15N
  • Average mass209.286 Da
  • Monoisotopic mass209.120453 Da
  • ChemSpider ID8980401

More details:

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

1-Benzyl-2,3-dihydro-1H-indole
1-Benzylindolin [German] [ACD/IUPAC Name]
1-Benzylindoline [ACD/IUPAC Name]
1-Benzylindoline [French] [ACD/IUPAC Name]
1H-Indole, 2,3-dihydro-1-(phenylmethyl)- [ACD/Index Name]
6037-73-6 [RN]
"1-BENZYL-2,3-DIHYDROINDOLE"
1-BENZYL-2,3-DIHYDROINDOLE
35710-05-5 [RN]
61589-14-8 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 359.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 154.5±18.9 °C
Index of Refraction: 1.626
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 471.73
ACD/KOC (pH 5.5): 2363.31
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 905.24
ACD/KOC (pH 7.4): 4535.17
Polar Surface Area: 3 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 187.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)
    Subcooled liquid VP: 0.000574 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):  14.65
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -3.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.5474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1286
 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):  0.0765 Pa (0.000574 mm Hg)
  Log Koa (Koawin est  ): 7.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  1.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.6543 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6546
      Log Koc:  3.816 

 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 = 2.390 (BCF = 245.6)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      253.6  hours   (10.57 days)
    Half-Life from Model Lake :       2887  hours   (120.3 days)

 Removal In Wastewater Treatment:
    Total removal:              30.63  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.18  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0568          1.29         1000       
   Water     16.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  4.08            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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