ChemSpider 2D Image | N-[3-Ethoxy-4-(2-thienylmethoxy)benzyl]ethanamine | C16H21NO2S

N-[3-Ethoxy-4-(2-thienylmethoxy)benzyl]ethanamine

  • Molecular FormulaC16H21NO2S
  • Average mass291.408 Da
  • Monoisotopic mass291.129303 Da
  • ChemSpider ID3903285

More details:

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

Benzenemethanamine, 3-ethoxy-N-ethyl-4-(2-thienylmethoxy)- [ACD/Index Name]
N-[3-Ethoxy-4-(2-thienylmethoxy)benzyl]ethanamin [German] [ACD/IUPAC Name]
N-[3-Ethoxy-4-(2-thienylmethoxy)benzyl]ethanamine [ACD/IUPAC Name]
N-[3-Éthoxy-4-(2-thiénylméthoxy)benzyl]éthanamine [French] [ACD/IUPAC Name]
N-[3-ethoxy-4-(thien-2-ylmethoxy)benzyl]-N-ethylamine
({3-ethoxy-4-[(thiophen-2-yl)methoxy]phenyl}methyl)(ethyl)amine
{[3-ETHOXY-4-(THIOPHEN-2-YLMETHOXY)PHENYL]METHYL}(ETHYL)AMINE
851116-98-8 [RN]
MFCD04574205 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 403.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.7±27.3 °C
Index of Refraction: 1.561
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.01
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 28.40
Polar Surface Area: 59 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 262.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  98.95
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.127 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 :   3.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.302E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3065
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6750
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.0811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.3122 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.068E+004
      Log Koc:  4.316 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.753E+006  hours   (1.147E+005 days)
    Half-Life from Model Lake : 3.004E+007  hours   (1.252E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00275         1.58         1000       
   Water     11.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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