ChemSpider 2D Image | 7'-Hydroxy-8'-(4-morpholinylmethyl)-2H,2'H-3,4'-bichromene-2,2'-dione | C23H19NO6

7'-Hydroxy-8'-(4-morpholinylmethyl)-2H,2'H-3,4'-bichromene-2,2'-dione

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID4615418

More details:

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 7'-hydroxy-8'-(4-morpholinylmethyl)- [ACD/Index Name]
7'-Hydroxy-8'-(4-morpholinylmethyl)-2H,2'H-3,4'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
7'-Hydroxy-8'-(4-morpholinylmethyl)-2H,2'H-3,4'-bichromene-2,2'-dione [ACD/IUPAC Name]
7'-Hydroxy-8'-(4-morpholinylméthyl)-2H,2'H-3,4'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
7'-hydroxy-8'-(morpholin-4-ylmethyl)-2H,2'H-3,4'-bichromene-2,2'-dione
3-[7-hydroxy-8-(morpholin-4-ylmethyl)-2-oxochromen-4-yl]chromen-2-one
7'-Hydroxy-8'-morpholin-4-ylmethyl-[3,4']bichromenyl-2,2'-dione
8-(morpholin-4-ium-4-ylmethyl)-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
859665-70-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 661.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 353.5±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 29.32
    ACD/KOC (pH 5.5): 271.06
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 50.78
    ACD/KOC (pH 7.4): 469.50
    Polar Surface Area: 85 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 279.7±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-017  (Modified Grain method)
    Subcooled liquid VP: 1.29E-014 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):  698.4
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.87 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 :   5.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -14.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5090
   Biowin2 (Non-Linear Model)     :   0.7061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4572
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1494
 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):  1.72E-012 Pa (1.29E-014 mm Hg)
  Log Koa (Koawin est  ): 15.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+006 
       Octanol/air (Koa) model:  571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 430.2402 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.900 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    73.075005 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     22.583 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.2
      Log Koc:  2.087 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+013  hours   (9.113E+011 days)
    Half-Life from Model Lake : 2.386E+014  hours   (9.941E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.015           0.231        1000       
   Water     49.3            900          1000       
   Soil      50.6            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 659 hr

    Click to predict properties on the Chemicalize site


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