ChemSpider 2D Image | N-(3,5-Dimethoxybenzyl)-1-methoxy-2-propanamine | C13H21NO3

N-(3,5-Dimethoxybenzyl)-1-methoxy-2-propanamine

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID2129000

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

(3,5-Dimethoxy-benzyl)-(2-methoxy-1-methyl-ethyl)-amine
[(3,5-dimethoxyphenyl)methyl](1-methoxypropan-2-yl)amine
Benzenemethanamine, 3,5-dimethoxy-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
N-(3,5-Dimethoxybenzyl)-1-methoxy-2-propanamin [German] [ACD/IUPAC Name]
N-(3,5-Dimethoxybenzyl)-1-methoxy-2-propanamine [ACD/IUPAC Name]
N-(3,5-Diméthoxybenzyl)-1-méthoxy-2-propanamine [French] [ACD/IUPAC Name]
N-(3,5-dimethoxybenzyl)-1-methoxypropan-2-amine
(3,5-Dimethoxy-benzyl)-(2-methoxy-1-methyl-ethyl)-
(3,5-dimethoxybenzyl)(2-methoxy-1-methylethyl)amine
(3,5-dimethoxybenzyl)-(2-methoxy-1-methylethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01124667 [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: 332.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 140.2±14.6 °C
    Index of Refraction: 1.493
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 19.72
    Polar Surface Area: 40 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 235.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000209  (Modified Grain method)
    Subcooled liquid VP: 0.000823 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):  7400
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8304.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.894E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -8.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.8566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3947
   Biowin6 (MITI Non-Linear Model):   0.1845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3604
 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):  0.11 Pa (0.000823 mm Hg)
  Log Koa (Koawin est  ): 10.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  0.00429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000987 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.4971 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.355 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151
      Log Koc:  2.179 

 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 = 0.717 (BCF = 5.211)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.347E+006  hours   (3.895E+005 days)
    Half-Life from Model Lake :  1.02E+008  hours   (4.249E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000966        0.745        1000       
   Water     26.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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