ChemSpider 2D Image | 4-[(3,4-Diethoxybenzyl)oxy]aniline | C17H21NO3

4-[(3,4-Diethoxybenzyl)oxy]aniline

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID5380136

More details:

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

4-[(3,4-Diethoxybenzyl)oxy]anilin [German] [ACD/IUPAC Name]
4-[(3,4-Diethoxybenzyl)oxy]aniline [ACD/IUPAC Name]
4-[(3,4-Diéthoxybenzyl)oxy]aniline [French] [ACD/IUPAC Name]
4-[(3,4-diethoxyphenyl)methoxy]aniline
832741-24-9 [RN]
Benzenamine, 4-[(3,4-diethoxyphenyl)methoxy]- [ACD/Index Name]
4-((3,4-Diethoxybenzyl)oxy)aniline
4-(3,4-Diethoxy-benzyloxy)-phenylamine
4-[(3,4-diethoxyphenyl)methoxy]phenylamine
AGN-PC-0LW7GE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02534300 [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: 442.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 231.8±19.6 °C
    Index of Refraction: 1.568
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 74.75
    ACD/KOC (pH 5.5): 699.88
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.00
    ACD/KOC (pH 7.4): 945.69
    Polar Surface Area: 54 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 257.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-006 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):  15.15
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-011  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7727
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3867
   Biowin6 (MITI Non-Linear Model):   0.1956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3098
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  0.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.3803 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9918
      Log Koc:  3.996 

 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 = 1.989 (BCF = 97.45)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.622E+004  hours   (1509 days)
    Half-Life from Model Lake : 3.953E+005  hours   (1.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0547          1.63         1000       
   Water     16.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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