ChemSpider 2D Image | N-(3,4,5-Trimethoxybenzyl)aniline | C16H19NO3

N-(3,4,5-Trimethoxybenzyl)aniline

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID617567

More details:

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

Benzenemethanamine, 3,4,5-trimethoxy-N-phenyl- [ACD/Index Name]
N-(3,4,5-Trimethoxybenzyl)anilin [German] [ACD/IUPAC Name]
N-(3,4,5-Trimethoxybenzyl)aniline [ACD/IUPAC Name]
N-(3,4,5-Triméthoxybenzyl)aniline [French] [ACD/IUPAC Name]
161957-95-5 [RN]
AC1LE8R4
AGN-PC-0JV8QY
ARONIS022634
MFCD01468516
MolPort-001-516-142
More...

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

AN-329/15537505 [DBID]
EU-0010478 [DBID]
TimTec1_002660 [DBID]
ZINC00096502 [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: 402.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 168.3±16.8 °C
    Index of Refraction: 1.580
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.58
    ACD/KOC (pH 5.5): 801.24
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.10
    ACD/KOC (pH 7.4): 816.30
    Polar Surface Area: 40 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 241.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-006  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  118
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -8.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9075
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3300
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3964
 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):  0.00448 Pa (3.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00067 
       Octanol/air (Koa) model:  0.0298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0236 
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1750 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4321
      Log Koc:  3.636 

 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 = 1.257 (BCF = 18.09)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+007  hours   (5.77E+005 days)
    Half-Life from Model Lake : 1.511E+008  hours   (6.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000584        1.22         1000       
   Water     15.7            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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