ChemSpider 2D Image | 6-Chloro-4-[(2,6-dimethyl-4-morpholinyl)methyl]-7-hydroxy-2H-chromen-2-one | C16H18ClNO4

6-Chloro-4-[(2,6-dimethyl-4-morpholinyl)methyl]-7-hydroxy-2H-chromen-2-one

  • Molecular FormulaC16H18ClNO4
  • Average mass323.771 Da
  • Monoisotopic mass323.092438 Da
  • ChemSpider ID18403878

More details:






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

2H-1-Benzopyran-2-one, 6-chloro-4-[(2,6-dimethyl-4-morpholinyl)methyl]-7-hydroxy- [ACD/Index Name]
6-Chlor-4-[(2,6-dimethyl-4-morpholinyl)methyl]-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Chloro-4-[(2,6-dimethyl-4-morpholinyl)methyl]-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
6-Chloro-4-[(2,6-diméthyl-4-morpholinyl)méthyl]-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-2H-chromen-2-one
4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-chloro-7-hydroxychromen-2-one
6-chloro-4-((2,6-dimethylmorpholino)methyl)-7-hydroxy-2H-chromen-2-one
6-Chloro-4-(2,6-dimethyl-morpholin-4-ylmethyl)-7-hydroxy-chromen-2-one
6-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxychromen-2-one
887210-02-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 481.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 244.9±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 21.31
ACD/KOC (pH 5.5): 190.43
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 13.17
ACD/KOC (pH 7.4): 117.73
Polar Surface Area: 59 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 247.6±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.87E-008 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):  8562
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19280 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1484
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2102  (months      )
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2044
 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):  5.16E-006 Pa (3.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  90.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4904 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1650
      Log Koc:  3.217 

 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 = 0.747 (BCF = 5.582)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+011  hours   (8.727E+009 days)
    Half-Life from Model Lake : 2.285E+012  hours   (9.52E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.18e-006       0.876        1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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