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ChemSpider 2D Image | 1-{2-[2-Hydroxy-3-(4-morpholinyl)propoxy]phenyl}ethanone | C15H21NO4

1-{2-[2-Hydroxy-3-(4-morpholinyl)propoxy]phenyl}ethanone

  • Molecular FormulaC15H21NO4
  • Average mass279.332 Da
  • Monoisotopic mass279.147064 Da
  • ChemSpider ID2240529

More details:

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

1-{2-[2-Hydroxy-3-(4-morpholinyl)propoxy]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{2-[2-Hydroxy-3-(4-morpholinyl)propoxy]phenyl}ethanone [ACD/IUPAC Name]
1-{2-[2-Hydroxy-3-(4-morpholinyl)propoxy]phényl}éthanone [French] [ACD/IUPAC Name]
1-{2-[2-Hydroxy-3-(morpholin-4-yl)propoxy]phenyl}ethanone
Ethanone, 1-[2-[2-hydroxy-3-(4-morpholinyl)propoxy]phenyl]- [ACD/Index Name]
1-(2-(2-hydroxy-3-morpholinopropoxy)phenyl)ethanone
1-{2-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}ethan-1-one
132948-75-5 [RN]
CHEMBL222401

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.19
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 93.48
Polar Surface Area: 59 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 240.4±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-007 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):  1.59e+005
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-016  atm-m3/mole
   Group Method:   2.08E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.676E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -14.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3594
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4322
   Biowin6 (MITI Non-Linear Model):   0.2461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6324
 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):  3.41E-005 Pa (2.56E-007 mm Hg)
  Log Koa (Koawin est  ): 14.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0879 
       Octanol/air (Koa) model:  49.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.6283 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.705E+013  hours   (1.96E+012 days)
    Half-Life from Model Lake : 5.132E+014  hours   (2.138E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.37e-009       1.36         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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