ChemSpider 2D Image | 1-(3-Ethoxyphenyl)-N-(2-thienylmethyl)methanamine | C14H17NOS

1-(3-Ethoxyphenyl)-N-(2-thienylmethyl)methanamine

  • Molecular FormulaC14H17NOS
  • Average mass247.356 Da
  • Monoisotopic mass247.103088 Da
  • ChemSpider ID3904730

More details:

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

[(3-ETHOXYPHENYL)METHYL](THIOPHEN-2-YLMETHYL)AMINE
[(3-ETHOXYPHENYL)METHYL][(THIOPHEN-2-YL)METHYL]AMINE
1-(3-Ethoxyphenyl)-N-(2-thienylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(3-Ethoxyphenyl)-N-(2-thienylmethyl)methanamine [ACD/IUPAC Name]
1-(3-Éthoxyphényl)-N-(2-thiénylméthyl)méthanamine [French] [ACD/IUPAC Name]
2-Thiophenemethanamine, N-[(3-ethoxyphenyl)methyl]- [ACD/Index Name]
893579-42-5 [RN]
(3-ethoxybenzyl)(2-thienylmethyl)amine
1-(3-ethoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
MFCD07405776 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 361.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.5±23.7 °C
Index of Refraction: 1.578
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 56.29
ACD/KOC (pH 7.4): 400.93
Polar Surface Area: 50 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 221.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 9.24E-005 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):  195.9
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.905 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 :   4.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4551
 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):  0.0123 Pa (9.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.00566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00872 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.6607 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 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 = 2.099 (BCF = 125.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+005  hours   (8287 days)
    Half-Life from Model Lake :  2.17E+006  hours   (9.041E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0229          1.57         1000       
   Water     13.5            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  1.37            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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