ChemSpider 2D Image | 3-(2,5-Dimethoxybenzylamino)propan-1-ol | C12H19NO3

3-(2,5-Dimethoxybenzylamino)propan-1-ol

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID1541889

More details:

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

1-Propanol, 3-[[(2,5-dimethoxyphenyl)methyl]amino]- [ACD/Index Name]
3-(2,5-Dimethoxybenzylamino)propan-1-ol
3-[(2,5-Dimethoxybenzyl)amino]-1-propanol [ACD/IUPAC Name]
3-[(2,5-Dimethoxybenzyl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(2,5-Diméthoxybenzyl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(2,5-dimethoxybenzyl)amino]propan-1-ol
3-{[(2,5-dimethoxyphenyl)methyl]amino}propan-1-ol
40171-91-3 [RN]
[40171-91-3] [RN]
3-((2,5-dimethoxybenzyl)amino)propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05276472 [DBID]
MFCD03446755 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 367.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 176.1±26.5 °C
    Index of Refraction: 1.518
    Molar Refractivity: 63.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): -1.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.57
    Polar Surface Area: 51 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 209.6±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-007  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  3.017e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.580E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2167
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8497  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7448
   Biowin6 (MITI Non-Linear Model):   0.7211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1274
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000944 Pa (7.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8244 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.91
      Log Koc:  1.724 

 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 = -0.415 (BCF = 0.3847)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+009  hours   (1.208E+008 days)
    Half-Life from Model Lake : 3.164E+010  hours   (1.318E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.46e-006       1.89         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr

    Click to predict properties on the Chemicalize site


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