ChemSpider 2D Image | 1-(3,4,5-TRIMETHOXYBENZYL)DECYLAMINE | C20H35NO3

1-(3,4,5-TRIMETHOXYBENZYL)DECYLAMINE

  • Molecular FormulaC20H35NO3
  • Average mass337.497 Da
  • Monoisotopic mass337.261688 Da
  • ChemSpider ID2313132

More details:

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

1-(3,4,5-TRIMETHOXYBENZYL)DECYLAMINE
1-(3,4,5-Trimethoxyphenyl)-2-undecanamin [German] [ACD/IUPAC Name]
1-(3,4,5-Trimethoxyphenyl)-2-undecanamine [ACD/IUPAC Name]
1-(3,4,5-Triméthoxyphényl)-2-undécanamine [French] [ACD/IUPAC Name]
67293-56-5 [RN]
Benzeneethanamine, 3,4,5-trimethoxy-α-nonyl- [ACD/Index Name]
Phenethylamine, α-nonyl-3,4,5-trimethoxy-
α-Nonyl-3,4,5-trimethoxyphenethylamine

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

UNII:W685Z6012N [DBID]
W685Z6012N [DBID]
BRN 2993116 [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: 437.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 208.6±21.0 °C
Index of Refraction: 1.494
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 5.18
ACD/KOC (pH 5.5): 14.92
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 11.90
ACD/KOC (pH 7.4): 34.28
Polar Surface Area: 54 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 346.9±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 5.06E-006 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):  2.745
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -7.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2995
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6341
   Biowin6 (MITI Non-Linear Model):   0.4988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  0.000675 Pa (5.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.1408 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.266 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.571E+005
      Log Koc:  5.410 

 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 = 2.300 (BCF = 199.7)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.003E+005  hours   (2.085E+004 days)
    Half-Life from Model Lake : 5.458E+006  hours   (2.274E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00967         0.976        1000       
   Water     8.03            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  28.1            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement