ChemSpider 2D Image | 3-(3-Thienyl)-2-propyn-1-amine | C7H7NS

3-(3-Thienyl)-2-propyn-1-amine

  • Molecular FormulaC7H7NS
  • Average mass137.202 Da
  • Monoisotopic mass137.029922 Da
  • ChemSpider ID13952540

More details:

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

2-Propyn-1-amine, 3-(3-thienyl)- [ACD/Index Name]
3-(3-Thienyl)-2-propin-1-amin [German] [ACD/IUPAC Name]
3-(3-Thienyl)-2-propyn-1-amine [ACD/IUPAC Name]
3-(3-Thiényl)-2-propyn-1-amine [French] [ACD/IUPAC Name]
115955-68-5 [RN]
2-Propyn-1-amine, 3-(3-thienyl)- (9CI)
2-PROPYN-1-AMINE,3-(3-THIENYL)-
3-(thiophen-3-yl)prop-2-yn-1-amine
MFCD00877415

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 240.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 99.0±21.8 °C
    Index of Refraction: 1.612
    Molar Refractivity: 40.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.50
    ACD/KOC (pH 7.4): 32.98
    Polar Surface Area: 54 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 116.3±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0127  (Modified Grain method)
    Subcooled liquid VP: 0.0338 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):  9.017e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8361
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.2830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7531
 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):  4.51 Pa (0.0338 mm Hg)
  Log Koa (Koawin est  ): 6.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-007 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6715 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.5
      Log Koc:  2.856 

 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 = 0.190 (BCF = 1.55)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+004  hours   (645.1 days)
    Half-Life from Model Lake :  1.69E+005  hours   (7041 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.345           4.14         1000       
   Water     39              360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 428 hr

    Click to predict properties on the Chemicalize site


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