ChemSpider 2D Image | 5,7,8-Trimethyl-4-(4-morpholinylmethyl)-2H-chromen-2-one | C17H21NO3

5,7,8-Trimethyl-4-(4-morpholinylmethyl)-2H-chromen-2-one

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID817544

More details:






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

2H-1-Benzopyran-2-one, 5,7,8-trimethyl-4-(4-morpholinylmethyl)- [ACD/Index Name]
5,7,8-Trimethyl-4-(4-morpholinylmethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
5,7,8-Trimethyl-4-(4-morpholinylmethyl)-2H-chromen-2-one [ACD/IUPAC Name]
5,7,8-Triméthyl-4-(4-morpholinylméthyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
5,7,8-trimethyl-4-(morpholin-4-ylmethyl)-2H-chromen-2-one
5,7,8-trimethyl-4-(morpholin-4-ylmethyl)chromen-2-one
5,7,8-trimethyl-4-(morpholinomethyl)-2H-chromen-2-one
5,7,8-trimethyl-4-[(morpholin-4-yl)methyl]-2H-chromen-2-one
844648-14-2 [RN]
C17H21NO3
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 450.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.3±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 63.63
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 83.17
ACD/KOC (pH 7.4): 787.66
Polar Surface Area: 39 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 246.1±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):  426.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1041
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3963
   Biowin2 (Non-Linear Model)     :   0.2863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2163  (months      )
   Biowin4 (Primary Survey Model) :   3.1588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3847
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0625
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.1232 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1062
      Log Koc:  3.026 

 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 = 1.241 (BCF = 17.43)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+007  hours   (8.321E+005 days)
    Half-Life from Model Lake : 2.179E+008  hours   (9.077E+006 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       0.000435        0.794        1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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