ChemSpider 2D Image | CHEMBRDG-BB 5564741 | C17H21NO2

CHEMBRDG-BB 5564741

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID726239

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

(3,4-dimethoxyphenyl)-N-(4-methylbenzyl)methanamine
[(3,4-dimethoxyphenyl)methyl][(4-methylphenyl)methyl]amine
1-(3,4-Dimethoxyphenyl)-N-(4-methylbenzyl)methanamin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-N-(4-methylbenzyl)methanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-N-(4-méthylbenzyl)méthanamine [French] [ACD/IUPAC Name]
418785-77-0 [RN]
Benzenemethanamine, 3,4-dimethoxy-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
CHEMBRDG-BB 5564741
N-(3,4-Dimethoxybenzyl)-1-(p-tolyl)methanamine
(3,4-dimethoxybenzyl)(4-methylbenzyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0074706 [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: 387.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 164.9±16.0 °C
    Index of Refraction: 1.554
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.77
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 7.87
    ACD/KOC (pH 7.4): 71.51
    Polar Surface Area: 30 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 256.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-006  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  213
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.448E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0907
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3170
   Biowin6 (MITI Non-Linear Model):   0.1182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1558
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5902 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.816E+004
      Log Koc:  4.259 

 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 = 1.945 (BCF = 88.14)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+006  hours   (9.591E+004 days)
    Half-Life from Model Lake : 2.511E+007  hours   (1.046E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00308         1.91         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.751           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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