ChemSpider 2D Image | 4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-2-methoxyphenol | C19H25NO3

4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-2-methoxyphenol

  • Molecular FormulaC19H25NO3
  • Average mass315.407 Da
  • Monoisotopic mass315.183441 Da
  • ChemSpider ID111496

More details:

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

4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(2-{[4-(4-Hydroxyphényl)-2-butanyl]amino}éthyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-2-methoxy-, (+)-
Phenol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-2-methoxy- [ACD/Index Name]
3-O-Methyldobutamine
4-(2-{[4-(4-HYDROXYPHENYL)BUTAN-2-YL]AMINO}ETHYL)-2-METHOXYPHENOL
95231-13-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 260.5±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.77
Polar Surface Area: 62 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 279.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  230.2
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.490E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -14.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2241
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1259
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1682
 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-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 17.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2522 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.199E+005
      Log Koc:  5.623 

 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 = 2.207 (BCF = 161.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.814E+012  hours   (2.006E+011 days)
    Half-Life from Model Lake : 5.252E+013  hours   (2.188E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       9.71e-008       1.44         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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