ChemSpider 2D Image | 1-Amino-3-(2,4-dimethylphenoxy)-2-propanol | C11H17NO2

1-Amino-3-(2,4-dimethylphenoxy)-2-propanol

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID2632092

More details:






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

1-Amino-3-(2,4-dimethylphenoxy)-2-propanol [ACD/IUPAC Name]
1-Amino-3-(2,4-dimethylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-Amino-3-(2,4-diméthylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
2-Propanol, 1-amino-3-(2,4-dimethylphenoxy)- [ACD/Index Name]
[876715-66-1]
1-Amino-3-(2,4-dimethyl-phenoxy)-propan-2-ol
1-Amino-3-(2,4-dimethylphenoxy)propan-2-ol hydrochloride
3-amino-1-(2,4-dimethylphenoxy)propan-2-ol
876715-66-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10144150 [DBID]
IFLab1_006064 [DBID]
IFLab2_000110 [DBID]
MFCD05863656 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 361.9±42.0 °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: 172.7±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.57
Polar Surface Area: 55 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 180.6±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  4.993e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65080 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-012  atm-m3/mole
   Group Method:   3.70E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -9.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2084
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6766
   Biowin6 (MITI Non-Linear Model):   0.6604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1804
 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):  0.00568 Pa (4.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.0323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6911 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.83
      Log Koc:  1.862 

 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 = -0.471 (BCF = 0.338)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.211E+008  hours   (9.213E+006 days)
    Half-Life from Model Lake : 2.412E+009  hours   (1.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.76e-005       3.14         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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