ChemSpider 2D Image | 2-{[2-({[5-(3-Chloro-4-methoxyphenyl)-2-furyl]methyl}amino)ethyl]amino}ethanol | C16H21ClN2O3

2-{[2-({[5-(3-Chloro-4-methoxyphenyl)-2-furyl]methyl}amino)ethyl]amino}ethanol

  • Molecular FormulaC16H21ClN2O3
  • Average mass324.802 Da
  • Monoisotopic mass324.124084 Da
  • ChemSpider ID3911825

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

2-{[2-({[5-(3-Chlor-4-methoxyphenyl)-2-furyl]methyl}amino)ethyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[2-({[5-(3-Chloro-4-methoxyphenyl)-2-furyl]methyl}amino)ethyl]amino}ethanol [ACD/IUPAC Name]
2-{[2-({[5-(3-Chloro-4-méthoxyphényl)-2-furyl]méthyl}amino)éthyl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[2-[[[5-(3-chloro-4-methoxyphenyl)-2-furanyl]methyl]amino]ethyl]amino]- [ACD/Index Name]
2-(2-{[5-(3-Chloro-4-methoxy-phenyl)-furan-2-ylmethyl]-amino}-ethylamino)-ethanol
2-[2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]ethylamino]ethanol
2-{[2-({[5-(3-CHLORO-4-METHOXYPHENYL)FURAN-2-YL]METHYL}AMINO)ETHYL]AMINO}ETHAN-1-OL
2-{[2-({[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl}amino)ethyl]amino}ethanol
881039-82-3 [RN]
AC1NGI37
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13153983 [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: 493.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 252.3±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.45
    Polar Surface Area: 67 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 270.9±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 5.38E-009 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):  2103
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50853 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.215E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -14.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0088
   Biowin2 (Non-Linear Model)     :   0.8773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3584
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6391
 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):  7.17E-007 Pa (5.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18 
       Octanol/air (Koa) model:  7.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.5654 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4734
      Log Koc:  3.675 

 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 = 0.118 (BCF = 1.312)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+013  hours   (6.692E+011 days)
    Half-Life from Model Lake : 1.752E+014  hours   (7.3E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.35e-007       1.07         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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