ChemSpider 2D Image | (2S)-1-(2-Chlorophenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol | C13H20ClNO2

(2S)-1-(2-Chlorophenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol

  • Molecular FormulaC13H20ClNO2
  • Average mass257.756 Da
  • Monoisotopic mass257.118256 Da
  • ChemSpider ID5522786
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-(2-Chlorophenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
(2S)-1-(2-Chlorophénoxy)-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-(2-Chlorphenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
2-Propanol, 1-(2-chlorophenoxy)-3-[(1,1-dimethylethyl)amino]-, (2S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 183.4±25.1 °C
Index of Refraction: 1.524
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.53
Polar Surface Area: 41 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 231.2±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  1539
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8352.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.107E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.5214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4910
   Biowin6 (MITI Non-Linear Model):   0.1985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1467
 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):  0.00124 Pa (9.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0801 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8848 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.6
      Log Koc:  2.404 

 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 = 0.590 (BCF = 3.89)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+008  hours   (4.871E+006 days)
    Half-Life from Model Lake : 1.275E+009  hours   (5.314E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       7.25e-005       2.62         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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