ChemSpider 2D Image | (3-Chloro-5-ethoxy-4-propoxyphenyl)(4-morpholinyl)methanone | C16H22ClNO4

(3-Chloro-5-ethoxy-4-propoxyphenyl)(4-morpholinyl)methanone

  • Molecular FormulaC16H22ClNO4
  • Average mass327.803 Da
  • Monoisotopic mass327.123749 Da
  • ChemSpider ID2240514

More details:

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

(3-Chlor-5-ethoxy-4-propoxyphenyl)(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-5-ethoxy-4-propoxyphenyl)(4-morpholinyl)methanone [ACD/IUPAC Name]
(3-Chloro-5-éthoxy-4-propoxyphényl)(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-chloro-5-ethoxy-4-propoxyphenyl)-4-morpholinyl- [ACD/Index Name]
4-(3-chloro-5-ethoxy-4-propoxybenzoyl)morpholine

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

ZINC05050871 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.6±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.48
ACD/KOC (pH 5.5): 970.15
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.48
ACD/KOC (pH 7.4): 970.15
Polar Surface Area: 48 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 275.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  134.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.143 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5357
   Biowin2 (Non-Linear Model)     :   0.5242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0890  (months      )
   Biowin4 (Primary Survey Model) :   3.5594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.2281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7874
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9543 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.2
      Log Koc:  2.297 

 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 = 0.920 (BCF = 8.325)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+009  hours   (9.948E+007 days)
    Half-Life from Model Lake : 2.605E+010  hours   (1.085E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.43e-006       3.29         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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