ChemSpider 2D Image | 3-Ethoxy-N-[(5-methyl-2-thienyl)methyl]-1-propanamine | C11H19NOS

3-Ethoxy-N-[(5-methyl-2-thienyl)methyl]-1-propanamine

  • Molecular FormulaC11H19NOS
  • Average mass213.340 Da
  • Monoisotopic mass213.118729 Da
  • ChemSpider ID1665217

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

(3-Ethoxy-propyl)-(5-methyl-thiophen-2-ylmethyl)-amine
2-Thiophenemethanamine, N-(3-ethoxypropyl)-5-methyl- [ACD/Index Name]
3-Ethoxy-N-[(5-methyl-2-thienyl)methyl]-1-propanamin [German] [ACD/IUPAC Name]
3-Ethoxy-N-[(5-methyl-2-thienyl)methyl]-1-propanamine [ACD/IUPAC Name]
3-Éthoxy-N-[(5-méthyl-2-thiényl)méthyl]-1-propanamine [French] [ACD/IUPAC Name]
3-Ethoxy-N-[(5-methyl-2-thienyl)methyl]propan-1-amine
(3-ethoxypropyl)[(5-methyl(2-thienyl))methyl]amine
(3-ethoxypropyl)[(5-methyl-2-thienyl)methyl]amine
(3-ethoxypropyl)[(5-methylthiophen-2-yl)methyl]amine
2-Thiophenemethanamine, N-(3-ethoxypropyl)-5-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07018008 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 296.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 133.3±25.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 19.00
    Polar Surface Area: 50 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 209.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000439  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  2242
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4315.4 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 :   2.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -6.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5071
   Biowin2 (Non-Linear Model)     :   0.1464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3125
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2105
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 8.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0188 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549.7
      Log Koc:  2.740 

 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 = 1.310 (BCF = 20.42)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+004  hours   (1612 days)
    Half-Life from Model Lake : 4.223E+005  hours   (1.759E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0625          1.97         1000       
   Water     19.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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