ChemSpider 2D Image | 2-{[4-(2-Thienylmethoxy)benzyl]amino}ethanol | C14H17NO2S

2-{[4-(2-Thienylmethoxy)benzyl]amino}ethanol

  • Molecular FormulaC14H17NO2S
  • Average mass263.355 Da
  • Monoisotopic mass263.097992 Da
  • ChemSpider ID1550271

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

2-[4-(Thiophen-2-ylmethoxy)-benzylamino]-ethanol
2-{[4-(2-Thienylmethoxy)benzyl]amino}ethanol [ACD/IUPAC Name]
2-{[4-(2-Thienylmethoxy)benzyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[4-(2-Thiénylméthoxy)benzyl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[[4-(2-thienylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
2-({[4-(THIOPHEN-2-YLMETHOXY)PHENYL]METHYL}AMINO)ETHANOL
2-[({4-[(THIOPHEN-2-YL)METHOXY]PHENYL}METHYL)AMINO]ETHAN-1-OL
2-[[4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethanol
2-{[4-(2-Thienylmethoxy)benzyl]amino}
2-{[4-(thiophen-2-ylmethoxy)benzyl]amino}ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07020343 [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: 443.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.0±25.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 2.19
    ACD/KOC (pH 7.4): 24.08
    Polar Surface Area: 70 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 219.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  2843
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3915.1 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 :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3633
   Biowin6 (MITI Non-Linear Model):   0.1702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6935
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  5.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1078 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  861
      Log Koc:  2.935 

 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 = 0.321 (BCF = 2.095)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.622E+009  hours   (2.343E+008 days)
    Half-Life from Model Lake : 6.133E+010  hours   (2.556E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       9.53e-006       1.81         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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