ChemSpider 2D Image | N-[(4-tert-butylphenyl)methyl]-4-ethoxyaniline | C19H25NO

N-[(4-tert-butylphenyl)methyl]-4-ethoxyaniline

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID3979023

More details:

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

1002652-12-1 [RN]
4-Ethoxy-N-[4-(2-methyl-2-propanyl)benzyl]anilin [German] [ACD/IUPAC Name]
4-Ethoxy-N-[4-(2-methyl-2-propanyl)benzyl]aniline [ACD/IUPAC Name]
4-Éthoxy-N-[4-(2-méthyl-2-propanyl)benzyl]aniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-(1,1-dimethylethyl)-N-(4-ethoxyphenyl)- [ACD/Index Name]
N-[(4-tert-butylphenyl)methyl]-4-ethoxyaniline
MFCD10687540 [MDL number]
N-(4-(tert-butyl)benzyl)-4-ethoxyaniline
N-(4-tert-butylbenzyl)-4-ethoxyaniline
N-[4-(tert-Butyl)benzyl]-4-ethoxyaniline

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

ZINC06650976 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 175.4±14.8 °C
Index of Refraction: 1.564
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4482.71
ACD/KOC (pH 5.5): 13628.84
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5297.77
ACD/KOC (pH 7.4): 16106.89
Polar Surface Area: 21 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 276.8±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.3002
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -5.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3268
   Biowin2 (Non-Linear Model)     :   0.0833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1677  (months      )
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6610
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 11.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0734 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.45E+004
      Log Koc:  4.389 

 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 = 3.545 (BCF = 3505)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+004  hours   (600.5 days)
    Half-Life from Model Lake : 1.574E+005  hours   (6557 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0513          4.42         1000       
   Water     5.05            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  44.1            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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