ChemSpider 2D Image | 4-(4-ethoxyanilino)butan-1-ol | C12H19NO2

4-(4-ethoxyanilino)butan-1-ol

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID1403241

More details:

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

1-Butanol, 4-[(4-ethoxyphenyl)amino]- [ACD/Index Name]
4-(4-ethoxyanilino)butan-1-ol
4-[(4-Ethoxyphenyl)amino]-1-butanol [ACD/IUPAC Name]
4-[(4-Ethoxyphenyl)amino]-1-butanol [German] [ACD/IUPAC Name]
4-[(4-Éthoxyphényl)amino]-1-butanol [French] [ACD/IUPAC Name]
4-[(4-ethoxyphenyl)amino]butan-1-ol
[356539-16-7] [RN]
1-Butanol, 4-[(4-ethoxyphenyl)amino]- (9CI)
356539-16-7 [RN]
4-((4-ethoxyphenyl)amino)butan-1-ol
More...

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

BAS 02984896 [DBID]
MFCD03110163 [DBID]
ZINC02132394 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 373.7±27.0 °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: 179.8±23.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 4.05
    ACD/KOC (pH 5.5): 67.89
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.71
    ACD/KOC (pH 7.4): 213.05
    Polar Surface Area: 41 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 196.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  514.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3941.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7048
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5685
   Biowin6 (MITI Non-Linear Model):   0.5576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5377
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7439 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.87
      Log Koc:  1.475 

 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 = 0.347 (BCF = 2.223)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.014E+007  hours   (1.256E+006 days)
    Half-Life from Model Lake : 3.288E+008  hours   (1.37E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000265        4.23         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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