ChemSpider 2D Image | 3,4-DIMETHOXY-N-METHYLBENZYLAMINE | C10H15NO2

3,4-DIMETHOXY-N-METHYLBENZYLAMINE

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID514774

More details:






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

1-(3,4-Dimethoxyphenyl)-N-methylmethanamin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-N-methylmethanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
3,4-DIMETHOXY-N-METHYLBENZYLAMINE
63-64-9 [RN]
Benzenemethanamine, 3,4-dimethoxy-N-methyl- [ACD/Index Name]
(3,4-dimethoxybenzyl)methylamine
(3,4-Dimethoxy-benzyl)-methyl-amine
(3,4-dimethoxyphenyl)-N-methylmethanamine
[(3,4-dimethoxyphenyl)methyl](methyl)amine
More...

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

MFCD00837593 [DBID]
631086_ALDRICH [DBID]
BAS 16289333 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 102.0±12.6 °C
Index of Refraction: 1.501
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.78
Polar Surface Area: 30 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 179.1±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00624  (Modified Grain method)
    Subcooled liquid VP: 0.013 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):  5.432e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8143.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.739E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -6.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0789
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5669
   Biowin6 (MITI Non-Linear Model):   0.4871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8371
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 7.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  1.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8313 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.8
      Log Koc:  2.445 

 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 = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+005  hours   (6988 days)
    Half-Life from Model Lake :  1.83E+006  hours   (7.623E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0429          2.12         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 918 hr




                    

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