ChemSpider 2D Image | CHEMBRDG-BB 5576298 | C17H21NO3

CHEMBRDG-BB 5576298

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID645511

More details:






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

(3,4-Dimethoxy-benzyl)-(2-methoxy-benzyl)-amine
1-(3,4-Dimethoxyphenyl)-N-(2-methoxybenzyl)methanamin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-N-(2-methoxybenzyl)methanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-N-(2-méthoxybenzyl)méthanamine [French] [ACD/IUPAC Name]
418792-50-4 [RN]
Benzenemethanamine, 3,4-dimethoxy-N-[(2-methoxyphenyl)methyl]- [ACD/Index Name]
CHEMBRDG-BB 5576298
(3,4-dimethoxybenzyl)(2-methoxybenzyl)amine
(3,4-dimethoxybenzyl)(2-methoxybenzyl)amine hydrobromide
1-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15362350 [DBID]
BAS 02500333 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 399.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 170.0±16.0 °C
Index of Refraction: 1.549
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 11.67
ACD/KOC (pH 7.4): 113.51
Polar Surface Area: 40 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 263.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  431.5
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1603
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4236
   Biowin6 (MITI Non-Linear Model):   0.1921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6260
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2810 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.583E+004
      Log Koc:  4.554 

 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 = 1.586 (BCF = 38.55)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.431E+007  hours   (1.846E+006 days)
    Half-Life from Model Lake : 4.834E+008  hours   (2.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000181        1.65         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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