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

More details:






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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