ChemSpider 2D Image | 1-Amino-2-(2,5-dimethoxyphenyl)-2-propanol | C11H17NO3

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

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID42104

More details:

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

1-Amino-2-(2,5-dimethoxyphenyl)-2-propanol [ACD/IUPAC Name]
1-Amino-2-(2,5-dimethoxyphenyl)-2-propanol [German] [ACD/IUPAC Name]
1-Amino-2-(2,5-diméthoxyphényl)-2-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-(aminomethyl)-2,5-dimethoxy-α-methyl- [ACD/Index Name]
1-amino-2-(2,5-dimethoxyphenyl)propan-2-ol
3490-02-6 [RN]
MFCD09901591

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.4±27.9 °C
Index of Refraction: 1.531
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 65 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 188.8±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  1.724e+005
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6313e+005 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 :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6503
   Biowin6 (MITI Non-Linear Model):   0.5087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5362
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3043 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.167E+009  hours   (2.569E+008 days)
    Half-Life from Model Lake : 6.727E+010  hours   (2.803E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.94e-006       2.64         1000       
   Water     44.8            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

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