ChemSpider 2D Image | CHEMBRDG-BB 5540735 | C14H23NO4

CHEMBRDG-BB 5540735

  • Molecular FormulaC14H23NO4
  • Average mass269.337 Da
  • Monoisotopic mass269.162720 Da
  • ChemSpider ID2127155

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

(2-Methoxy-1-methyl-ethyl)-(2,3,4-trimethoxy-benzyl)-amine
1-Methoxy-N-(2,3,4-trimethoxybenzyl)-2-propanamin [German] [ACD/IUPAC Name]
1-Methoxy-N-(2,3,4-trimethoxybenzyl)-2-propanamine [ACD/IUPAC Name]
1-Méthoxy-N-(2,3,4-triméthoxybenzyl)-2-propanamine [French] [ACD/IUPAC Name]
1-methoxy-N-(2,3,4-trimethoxybenzyl)propan-2-amine
1-methoxy-N-[(2,3,4-trimethoxyphenyl)methyl]-2-propanamine
356094-07-0 [RN]
Benzenemethanamine, 2,3,4-trimethoxy-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
CHEMBRDG-BB 5540735
(1-METHOXYPROPAN-2-YL)[(2,3,4-TRIMETHOXYPHENYL)METHYL]AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01125395 [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: 340.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 147.0±16.0 °C
    Index of Refraction: 1.490
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 32.71
    Polar Surface Area: 49 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 259.3±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  1.81e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4398.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.463E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8215
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4928
   Biowin6 (MITI Non-Linear Model):   0.2440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5543
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 10.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.3267 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.301 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  502.7
      Log Koc:  2.701 

 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 = 0.216 (BCF = 1.644)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+008  hours   (6.975E+006 days)
    Half-Life from Model Lake : 1.826E+009  hours   (7.609E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.18e-005       0.743        1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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