ChemSpider 2D Image | 3,5-dimethyl-1-(9H-xanthene-9-carbonyl)piperidine | C21H23NO2

3,5-dimethyl-1-(9H-xanthene-9-carbonyl)piperidine

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID2137955

More details:

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

(3,5-Dimethyl-1-piperidinyl)(9H-xanthen-9-yl)methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyl-1-piperidinyl)(9H-xanthen-9-yl)methanone [ACD/IUPAC Name]
(3,5-Diméthyl-1-pipéridinyl)(9H-xanthén-9-yl)méthanone [French] [ACD/IUPAC Name]
(3,5-Dimethyl-piperidin-1-yl)-(9H-xanthen-9-yl)-methanone
3,5-dimethyl-1-(9H-xanthene-9-carbonyl)piperidine
Methanone, (3,5-dimethyl-1-piperidinyl)-9H-xanthen-9-yl- [ACD/Index Name]
(3,5-dimethylpiperidin-1-yl)(9H-xanthen-9-yl)methanone
(3,5-dimethylpiperidin-1-yl)-(9H-xanthen-9-yl)methanone
3,5-dimethyl-1-(9H-xanthen-9-ylcarbonyl)piperidine
3,5-dimethylpiperidyl xanthen-9-yl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986613 [DBID]
BAS 01130606 [DBID]
ChemDiv3_001360 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.2±28.4 °C
Index of Refraction: 1.581
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 961.40
ACD/KOC (pH 5.5): 4750.77
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 961.40
ACD/KOC (pH 7.4): 4750.77
Polar Surface Area: 30 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 281.9±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 5.77E-007 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):  0.01941
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9913
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2186
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8389
 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):  7.69E-005 Pa (5.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.585 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3351 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.6E+005
      Log Koc:  5.748 

 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 = 3.416 (BCF = 2606)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+007  hours   (6.898E+005 days)
    Half-Life from Model Lake : 1.806E+008  hours   (7.526E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.000955        5.66         1000       
   Water     6.29            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  29.9            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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