ChemSpider 2D Image | 2-Amino-1-(2,5-diethoxyphenyl)-1-propanol | C13H21NO3

2-Amino-1-(2,5-diethoxyphenyl)-1-propanol

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID9428457

More details:






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

2-Amino-1-(2,5-diethoxyphenyl)-1-propanol [ACD/IUPAC Name]
2-Amino-1-(2,5-diethoxyphenyl)-1-propanol [German] [ACD/IUPAC Name]
2-Amino-1-(2,5-diéthoxyphényl)-1-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-(1-aminoethyl)-2,5-diethoxy- [ACD/Index Name]
β-(2,5-Diethoxyphenyl)-β-Hydroxyisopropylamine
3489-94-9 [RN]
QCT4LV2F40

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 392.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 191.4±27.9 °C
Index of Refraction: 1.525
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.10
Polar Surface Area: 65 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 222.1±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  1.898e+004
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2100
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6494
   Biowin6 (MITI Non-Linear Model):   0.6040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8964
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  0.566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3281 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.64
      Log Koc:  1.998 

 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 = -0.302 (BCF = 0.4989)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.727E+009  hours   (1.553E+008 days)
    Half-Life from Model Lake : 4.066E+010  hours   (1.694E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.35e-006       2.37         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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