ChemSpider 2D Image | N-(3,5-Dimethoxybenzyl)-3-pentanamine | C14H23NO2

N-(3,5-Dimethoxybenzyl)-3-pentanamine

  • Molecular FormulaC14H23NO2
  • Average mass237.338 Da
  • Monoisotopic mass237.172882 Da
  • ChemSpider ID664899

More details:

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

(3,5-Dimethoxy-benzyl)-(1-ethyl-propyl)-amine
[(3,5-dimethoxyphenyl)methyl](pentan-3-yl)amine
Benzenemethanamine, N-(1-ethylpropyl)-3,5-dimethoxy- [ACD/Index Name]
N-(3,5-Dimethoxybenzyl)-3-pentanamin [German] [ACD/IUPAC Name]
N-(3,5-Dimethoxybenzyl)-3-pentanamine [ACD/IUPAC Name]
N-(3,5-Diméthoxybenzyl)-3-pentanamine [French] [ACD/IUPAC Name]
(3,5-dimethoxybenzyl)(1-ethylpropyl)amine
353245-21-3 [RN]
67193-95-7 [RN]
MFCD01468585
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01125004 [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: 332.7±27.0 °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: 142.0±13.2 °C
    Index of Refraction: 1.492
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.84
    Polar Surface Area: 30 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 31.5±3.0 dyne/cm
    Molar Volume: 245.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.000847 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):  244
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0522
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4485
   Biowin6 (MITI Non-Linear Model):   0.2906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6436
 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):  0.113 Pa (0.000847 mm Hg)
  Log Koa (Koawin est  ): 9.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000959 
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.2733 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.393 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2907
      Log Koc:  3.464 

 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 = 2.063 (BCF = 115.5)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.178E+004  hours   (2574 days)
    Half-Life from Model Lake : 6.741E+005  hours   (2.809E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.028           0.846        1000       
   Water     16.3            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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