ChemSpider 2D Image | 7'-Hydroxy-8-methoxy-8'-[(3-methyl-1-piperidinyl)methyl]-2H,2'H-3,4'-bichromene-2,2'-dione | C26H25NO6

7'-Hydroxy-8-methoxy-8'-[(3-methyl-1-piperidinyl)methyl]-2H,2'H-3,4'-bichromene-2,2'-dione

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID4869073

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-methoxy-8'-[(3-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
7'-Hydroxy-8-methoxy-8'-[(3-methyl-1-piperidinyl)methyl]-2H,2'H-3,4'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
7'-Hydroxy-8-methoxy-8'-[(3-methyl-1-piperidinyl)methyl]-2H,2'H-3,4'-bichromene-2,2'-dione [ACD/IUPAC Name]
7'-Hydroxy-8-méthoxy-8'-[(3-méthyl-1-pipéridinyl)méthyl]-2H,2'H-3,4'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
7'-hydroxy-8-methoxy-8'-[(3-methylpiperidin-1-yl)methyl]-2H,2'H-3,4'-bichromene-2,2'-dione
3-{7-hydroxy-8-[(3-methylpiperidyl)methyl]-2-oxochromen-4-yl}-8-methoxychromen -2-one
3-{7-hydroxy-8-[(3-methylpiperidyl)methyl]-2-oxochromen-4-yl}-8-methoxychromen-2-one
4-(8-methoxy-2-oxochromen-3-yl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one
7'-Hydroxy-8-methoxy-8'-(3-methyl-piperidin-1-ylmethyl)-[3,4']bichromenyl-2,2'-dione
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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: 678.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 363.9±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 7.94
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 15.28
ACD/KOC (pH 7.4): 78.96
Polar Surface Area: 85 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 332.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-016  (Modified Grain method)
    Subcooled liquid VP: 2.12E-013 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):  26.39
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3707 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 :   4.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.627E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -15.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2342  (months      )
   Biowin4 (Primary Survey Model) :   3.4888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8676
 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):  2.83E-011 Pa (2.12E-013 mm Hg)
  Log Koa (Koawin est  ): 19.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.12E+007 
   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 = 189.0215 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.92E+005
      Log Koc:  5.465 

 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 = 2.325 (BCF = 211.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.716E+014  hours   (1.132E+013 days)
    Half-Life from Model Lake : 2.963E+015  hours   (1.235E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.000177        0.201        1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.21            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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