ChemSpider 2D Image | MFCD02670828 | C21H27NO3

MFCD02670828

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID4785940

More details:

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

3-Hydroxy-4-methyl-2-[(4-methyl-1-piperidinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-methyl-2-[(4-methyl-1-piperidinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Hydroxy-4-méthyl-2-[(4-méthyl-1-pipéridinyl)méthyl]-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3-hydroxy-4-methyl-2-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
MFCD02670828
3-HO-4-ME-2-((4-ME-1-PIPERIDINYL)ME)7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
3-hydroxy-4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
3-hydroxy-4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
3-hydroxy-4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-hydroxy-4-methyl-2-[(4-methylpiperidyl)methyl]-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 521.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 269.1±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 12.79
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 117.88
ACD/KOC (pH 7.4): 507.35
Polar Surface Area: 50 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 277.8±5.0 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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-009 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):  24.47
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.58 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 :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.419E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4610
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.3955 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.47E+005
      Log Koc:  5.167 

 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 = 2.945 (BCF = 881.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.49E+008  hours   (3.954E+007 days)
    Half-Life from Model Lake : 1.035E+010  hours   (4.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000642        0.0253       1000       
   Water     12.4            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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