ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-2-(dimethylamino)-1-propanol | C13H21NO3

1-(2,5-Dimethoxyphenyl)-2-(dimethylamino)-1-propanol

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID42098

More details:






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

1-(2,5-Dimethoxyphenyl)-2-(dimethylamino)-1-propanol [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-2-(dimethylamino)-1-propanol [German] [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-2-(diméthylamino)-1-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[1-(dimethylamino)ethyl]-2,5-dimethoxy- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)propan-1-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 169.9±27.9 °C
Index of Refraction: 1.517
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.02
Polar Surface Area: 42 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 225.7±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-006  (Modified Grain method)
    Subcooled liquid VP: 2.22E-005 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):  3.459e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47884 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 :   6.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.497E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8509
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4332
   Biowin6 (MITI Non-Linear Model):   0.2783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5669
 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):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1701 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.41
      Log Koc:  1.703 

 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 = -0.537 (BCF = 0.2905)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+009  hours   (5.675E+007 days)
    Half-Life from Model Lake : 1.486E+010  hours   (6.191E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.84e-006       1.77         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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