ChemSpider 2D Image | 1-(2-Allylphenoxy)-3-(methylamino)-2-propanol | C13H19NO2

1-(2-Allylphenoxy)-3-(methylamino)-2-propanol

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID564817

More details:

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

1-(2-Allylphenoxy)-3-(methylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Allylphenoxy)-3-(methylamino)-2-propanol [ACD/IUPAC Name]
1-(2-Allylphénoxy)-3-(méthylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(2-allylphenoxy)-3-(methylamino)propan-2-ol
1-(2-Allyl-phenoxy)-3-methylamino-propan-2-ol
1-(methylamino)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol
2-Propanol, 1-(methylamino)-3-[2-(2-propen-1-yl)phenoxy]- [ACD/Index Name]
78510-05-1 [RN]
[78510-05-1] [RN]
1-(methylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03724811 [DBID]
A3112/0131842 [DBID]
BAS 05595776 [DBID]
MLS000032603 [DBID]
SMR000013458 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 361.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 172.6±26.5 °C
    Index of Refraction: 1.527
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.24
    Polar Surface Area: 41 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 214.1±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  8135
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -9.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1413
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7616  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.3542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4066
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8019 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222
      Log Koc:  2.346 

 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 = 0.117 (BCF = 1.311)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+008  hours   (5.4E+006 days)
    Half-Life from Model Lake : 1.414E+009  hours   (5.891E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000138        1.64         1000       
   Water     23.8            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 699 hr

    Click to predict properties on the Chemicalize site


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