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ChemSpider 2D Image | MFCD01718576 | C12H14N2

MFCD01718576

  • Molecular FormulaC12H14N2
  • Average mass186.253 Da
  • Monoisotopic mass186.115692 Da
  • ChemSpider ID18450

More details:






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

1H-Indole, 3-(2-pyrrolidinyl)- [ACD/Index Name]
3-(2-Pyrrolidinyl)-1H-indol [German] [ACD/IUPAC Name]
3-(2-Pyrrolidinyl)-1H-indole [ACD/IUPAC Name]
3-(2-Pyrrolidinyl)-1H-indole [French] [ACD/IUPAC Name]
3-(pyrrolidin-2-yl)-1H-indole
MFCD01718576
"INDOLE, 3-(2-PYRROLIDINYL)-"
3-(2-Pyrrolidinyl)indole
3766-03-8 [RN]
3-Piperidin-2-yl-1h-indole
More...

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

BRN 0152014 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 373.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.5±24.6 °C
Index of Refraction: 1.645
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 161.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  9514
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2297.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.709E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.8136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2818
   Biowin6 (MITI Non-Linear Model):   0.1732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2093
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 10.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.8492 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.941 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+004
      Log Koc:  4.070 

 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 = 0.869 (BCF = 7.39)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.646E+006  hours   (1.936E+005 days)
    Half-Life from Model Lake : 5.068E+007  hours   (2.112E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0032          0.898        1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 699 hr




                    

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