ChemSpider 2D Image | (2S)-N,N-Diethyl-2-hydroxy-3-phenoxy-1-propanaminium | C13H22NO2

(2S)-N,N-Diethyl-2-hydroxy-3-phenoxy-1-propanaminium

  • Molecular FormulaC13H22NO2
  • Average mass224.319 Da
  • Monoisotopic mass224.164505 Da
  • ChemSpider ID5660367

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-N,N-Diethyl-2-hydroxy-3-phenoxy-1-propanaminium [ACD/IUPAC Name]
(2S)-N,N-Diethyl-2-hydroxy-3-phenoxy-1-propanaminium [German] [ACD/IUPAC Name]
(2S)-N,N-Diéthyl-2-hydroxy-3-phénoxy-1-propanaminium [French] [ACD/IUPAC Name]
1-Propanaminium, N,N-diethyl-2-hydroxy-3-phenoxy-, (2S)- [ACD/Index Name]

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

ZINC04721006 [DBID]

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

Density:
Boiling Point: 343.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 161.6±23.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 34 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-006  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  1.175e+004
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   8.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8547
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.4560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4080
 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):  0.00429 Pa (3.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000699 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0246 
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.3154 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.4
      Log Koc:  2.213 

 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 = -0.036 (BCF = 0.9198)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.055E+007  hours   (4.398E+005 days)
    Half-Life from Model Lake : 1.151E+008  hours   (4.797E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000902        1.93         1000       
   Water     28.8            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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