ChemSpider 2D Image | 1-(5-Methyl-2-thienyl)-N-(2-thienylmethyl)methanamine | C11H13NS2

1-(5-Methyl-2-thienyl)-N-(2-thienylmethyl)methanamine

  • Molecular FormulaC11H13NS2
  • Average mass223.358 Da
  • Monoisotopic mass223.048935 Da
  • ChemSpider ID798276

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

1-(5-Methyl-2-thienyl)-N-(2-thienylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(5-Methyl-2-thienyl)-N-(2-thienylmethyl)methanamine [ACD/IUPAC Name]
1-(5-Méthyl-2-thiényl)-N-(2-thiénylméthyl)méthanamine [French] [ACD/IUPAC Name]
2-Thiophenemethanamine, 5-methyl-N-(2-thienylmethyl)- [ACD/Index Name]
[(5-Methyl-2-thienyl)methyl](2-thienylmethyl)amine
[(5-METHYLTHIOPHEN-2-YL)METHYL](THIOPHEN-2-YLMETHYL)AMINE
[(5-METHYLTHIOPHEN-2-YL)METHYL][(THIOPHEN-2-YL)METHYL]AMINE
1-(5-methylthiophen-2-yl)-N-(thiophen-2-ylmethyl)methanamine
869946-44-1 [RN]
AC1LIZ2E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 07017869 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 322.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 148.7±26.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 65.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 2.03
    ACD/KOC (pH 5.5): 14.15
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 96.03
    ACD/KOC (pH 7.4): 669.69
    Polar Surface Area: 69 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 187.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000248 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):  395.5
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.63 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 :   3.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.229E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -5.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8497
   Biowin2 (Non-Linear Model)     :   0.8211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0521
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1498
 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):  0.0331 Pa (0.000248 mm Hg)
  Log Koa (Koawin est  ): 9.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-005 
       Octanol/air (Koa) model:  0.000458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00327 
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4995 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+004
      Log Koc:  4.014 

 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 = 1.942 (BCF = 87.43)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+004  hours   (1033 days)
    Half-Life from Model Lake : 2.706E+005  hours   (1.127E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0639          1.91         1000       
   Water     16.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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