ChemSpider 2D Image | 4-Butoxy-3,5-dimethoxybenzeneethanamine | C14H23NO3

4-Butoxy-3,5-dimethoxybenzeneethanamine

  • Molecular FormulaC14H23NO3
  • Average mass253.337 Da
  • Monoisotopic mass253.167801 Da
  • ChemSpider ID10440102

More details:






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

2-(4-Butoxy-3,5-dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Butoxy-3,5-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Butoxy-3,5-diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
4-Butoxy-3,5-dimethoxybenzeneethanamine
64778-75-2 [RN]
Benzeneethanamine, 4-butoxy-3,5-dimethoxy- [ACD/Index Name]
2-(4-Butoxy-3,5-dimethoxyphenyl)ethan-1-amine
2-(4-Butoxy-3,5-dimethoxy-phenyl)-ethylamine
BUSCALINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 357.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 168.6±20.2 °C
Index of Refraction: 1.504
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
Polar Surface Area: 54 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 247.5±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) =  2.32
    Log Kow (Exper. database match) =  2.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  2410
       log Kow used: 2.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (exp database)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3396
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7371
   Biowin6 (MITI Non-Linear Model):   0.6873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7823
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 10.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.00319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.8368 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7438
      Log Koc:  3.871 

 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 = 1.086 (BCF = 12.2)
       log Kow used: 2.32 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3558  hours   (148.3 days)
    Half-Life from Model Lake : 3.895E+004  hours   (1623 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0564          1.04         1000       
   Water     25.5            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 893 hr




                    

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