ChemSpider 2D Image | Pyr-T | C14H18N2

Pyr-T

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID24588

More details:






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

14008-96-9 [RN]
1H-Indole, 3-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
3-[2-(1-Pyrrolidinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
3-[2-(1-Pyrrolidinyl)ethyl]-1H-indole [ACD/IUPAC Name]
3-[2-(1-Pyrrolidinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
MFCD01718577
Pyr-T
1H-Indole, 3-(2-(1-pyrrolidinyl)ethyl)- (9CI)
3-(2-(1-Pyrrolidinyl)ethyl)indole
3-(2-pyrrolidin-1-ylethyl)-1H-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0166399 [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: 371.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.5±20.9 °C
Index of Refraction: 1.634
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 19 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 190.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-006  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  1488
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-010  atm-m3/mole
   Group Method:   1.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4949
   Biowin2 (Non-Linear Model)     :   0.1571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2918
 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):  0.0102 Pa (7.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.00774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.3171 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.255 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+004
      Log Koc:  4.469 

 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 = 1.466 (BCF = 29.24)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.307E+006  hours   (1.795E+005 days)
    Half-Life from Model Lake : 4.699E+007  hours   (1.958E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00152         0.875        1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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