ChemSpider 2D Image | 2-[(1-Phenoxy-2-propanyl)amino]ethanol | C11H17NO2

2-[(1-Phenoxy-2-propanyl)amino]ethanol

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID91784

More details:






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

103-39-9 [RN]
2-((1-Methyl-2-phenoxyethyl)amino)ethanol
2-(1-Methyl-2-phenoxy-ethylamino)-ethanol
2-[(1-Phenoxy-2-propanyl)amino]ethanol [ACD/IUPAC Name]
2-[(1-Phenoxy-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(1-Phénoxy-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(1-phenoxypropan-2-yl)amino]ethanol
203-107-2 [EINECS]
Ethanol, 2-[(1-methyl-2-phenoxyethyl)amino]- [ACD/Index Name]
[103-39-9]
More...

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

A0780/0036509 [DBID]
BAS 00341325 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-27414]
    • Safety:

      20/21/22 Novochemy [NC-27414]
      20/21/36/37/39 Novochemy [NC-27414]
      GHS07; GHS09 Novochemy [NC-27414]
      H304; H332 Novochemy [NC-27414]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-27414]
      R22 Novochemy [NC-27414]
      Warning Novochemy [NC-27414]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 333.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 155.5±22.3 °C
Index of Refraction: 1.520
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.64
Polar Surface Area: 41 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 186.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  6.544e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4996e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.852E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -9.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2271
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8208  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6600
   Biowin6 (MITI Non-Linear Model):   0.6769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8977
 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):  0.00852 Pa (6.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  0.00975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.6710 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.51
      Log Koc:  1.842 

 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 = -0.577 (BCF = 0.2648)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+008  hours   (5.534E+006 days)
    Half-Life from Model Lake : 1.449E+009  hours   (6.037E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00014         1.51         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr




                    

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