ChemSpider 2D Image | 1-(1-Ethyl-2-pyrrolidinyl)-N-[(5-methyl-2-thienyl)methyl]methanamine | C13H22N2S

1-(1-Ethyl-2-pyrrolidinyl)-N-[(5-methyl-2-thienyl)methyl]methanamine

  • Molecular FormulaC13H22N2S
  • Average mass238.392 Da
  • Monoisotopic mass238.150375 Da
  • ChemSpider ID11871129

More details:

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

1-(1-Ethyl-2-pyrrolidinyl)-N-[(5-methyl-2-thienyl)methyl]methanamin [German] [ACD/IUPAC Name]
1-(1-Ethyl-2-pyrrolidinyl)-N-[(5-methyl-2-thienyl)methyl]methanamine [ACD/IUPAC Name]
1-(1-Éthyl-2-pyrrolidinyl)-N-[(5-méthyl-2-thiényl)méthyl]méthanamine [French] [ACD/IUPAC Name]
1-(1-Ethylpyrrolidin-2-yl)-N-[(5-methyl-2-thienyl)methyl]methanamine
2-Pyrrolidinemethanamine, 1-ethyl-N-[(5-methyl-2-thienyl)methyl]- [ACD/Index Name]
(1-Ethyl-pyrrolidin-2-ylmethyl)-(5-methyl-thiophen-2-ylmethyl)-amine
1-(1-ethylpyrrolidin-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
932225-16-6 [RN]
AGN-PC-01DBPF
AKOS001479240
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 324.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.2±23.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 44 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 230.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000288 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):  955.1
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6373
   Biowin2 (Non-Linear Model)     :   0.2865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1244
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9796
 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):  0.0384 Pa (0.000288 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-005 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00281 
       Mackay model           :  0.00621 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7859 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00451 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.398E+004
      Log Koc:  4.146 

 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 = 1.523 (BCF = 33.36)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+006  hours   (6.886E+004 days)
    Half-Life from Model Lake : 1.803E+007  hours   (7.512E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00396         1.2          1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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