ChemSpider 2D Image | 3-Hydroxy-4-piperidin-1-ylmethyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one | C19H23NO3

3-Hydroxy-4-piperidin-1-ylmethyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID4529231

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

3-Hydroxy-4-(1-piperidinylmethyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(1-piperidinylmethyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Hydroxy-4-(1-pipéridinylméthyl)-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
3-Hydroxy-4-piperidin-1-ylmethyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3-hydroxy-4-(1-piperidinylmethyl)- [ACD/Index Name]
17792-10-8 [RN]
3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-hydroxy-4-(piperidinomethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-hydroxy-4-(piperidylmethyl)-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05154574 [DBID]
MLS000123829 [DBID]
NSC113786 [DBID]
SMR000124401 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 87.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 8.59
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 62.51
    ACD/KOC (pH 7.4): 355.40
    Polar Surface Area: 50 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 245.3±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) =  3.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
        Subcooled liquid VP: 1.66E-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):  239.7
           log Kow used: 3.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  737.73 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 :   7.79E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.957E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.77  (KowWin est)
      Log Kaw used:  -10.497  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.267
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6831
       Biowin2 (Non-Linear Model)     :   0.7898
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2412
       Biowin6 (MITI Non-Linear Model):   0.1013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2645
     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):  2.21E-006 Pa (1.66E-008 mm Hg)
      Log Koa (Koawin est  ): 14.267
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.36 
           Octanol/air (Koa) model:  45.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.98 
           Mackay model           :  0.991 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 254.9266 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.503 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): 0.985 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.491E+004
          Log Koc:  4.740 
    
     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 = 2.202 (BCF = 159.3)
           log Kow used: 3.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.331E+009  hours   (5.544E+007 days)
        Half-Life from Model Lake : 1.451E+010  hours   (6.048E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.77  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    20.52  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       0.0003          0.0252       1000       
       Water     12.9            900          1000       
       Soil      85.3            1.8e+003     1000       
       Sediment  1.78            8.1e+003     0          
         Persistence Time: 1.56e+003 hr
    
    
    
    
                        

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