ChemSpider 2D Image | [(3-METHYLTHIOPHEN-2-YL)METHYL][(OXOLAN-2-YL)METHYL]AMINE | C11H17NOS

[(3-METHYLTHIOPHEN-2-YL)METHYL][(OXOLAN-2-YL)METHYL]AMINE

  • Molecular FormulaC11H17NOS
  • Average mass211.324 Da
  • Monoisotopic mass211.103088 Da
  • ChemSpider ID2239681

More details:

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

(3-Methyl-thiophen-2-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amine
[(3-METHYLTHIOPHEN-2-YL)METHYL][(OXOLAN-2-YL)METHYL]AMINE
1-(3-Methyl-2-thienyl)-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(3-Methyl-2-thienyl)-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-(3-Méthyl-2-thiényl)-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-(3-Methyl-2-thienyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine
2-Furanmethanamine, tetrahydro-N-[(3-methyl-2-thienyl)methyl]- [ACD/Index Name]
774554-03-9 [RN]
(3-Methyl-thiophen-2-ylmethyl)-(tetrahydro-furan-2
[(3-methyl(2-thienyl))methyl](oxolan-2-ylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07017841 [DBID]
TimTec1_008097 [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: 314.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.3±23.7 °C
    Index of Refraction: 1.543
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 5.26
    ACD/KOC (pH 7.4): 64.96
    Polar Surface Area: 50 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 192.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000272  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  3311
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11021 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 :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5081
   Biowin2 (Non-Linear Model)     :   0.1500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2414
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1084
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 9.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.0938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2378 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  573.4
      Log Koc:  2.758 

 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 = 1.167 (BCF = 14.69)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.976E+005  hours   (2.907E+004 days)
    Half-Life from Model Lake : 7.611E+006  hours   (3.171E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00931         1.94         1000       
   Water     17.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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