ChemSpider 2D Image | N-(2-Thienylmethyl)-2-propanamine | C8H13NS

N-(2-Thienylmethyl)-2-propanamine

  • Molecular FormulaC8H13NS
  • Average mass155.260 Da
  • Monoisotopic mass155.076874 Da
  • ChemSpider ID11869360

More details:

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

2-Thiophenemethanamine, N-(1-methylethyl)- [ACD/Index Name]
N-(2-Thienylmethyl)-2-propanamin [German] [ACD/IUPAC Name]
N-(2-Thienylmethyl)-2-propanamine [ACD/IUPAC Name]
N-(2-Thiénylméthyl)-2-propanamine [French] [ACD/IUPAC Name]
N-(thiophen-2-ylmethyl)propan-2-amine
propan-2-yl(thiophen-2-ylmethyl)amine
(propan-2-yl)(thiophen-2-ylmethyl)amine
(propan-2-yl)[(thiophen-2-yl)methyl]amine
259655-05-5 [RN]
AC1Q1QCL
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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: 205.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.2±3.0 kJ/mol
    Flash Point: 78.1±20.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 47.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): -1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.32
    Polar Surface Area: 40 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 153.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0776  (Modified Grain method)
    Subcooled liquid VP: 0.0943 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):  8535
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11119 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 :   1.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -4.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8275
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2026
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3948
 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):  12.6 Pa (0.0943 mm Hg)
  Log Koa (Koawin est  ): 6.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  8.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.62E-006 
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  6.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7434 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  833.3
      Log Koc:  2.921 

 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 = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      566.8  hours   (23.62 days)
    Half-Life from Model Lake :       6288  hours   (262 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.249           2.26         1000       
   Water     29.3            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 430 hr

    Click to predict properties on the Chemicalize site


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