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ChemSpider 2D Image | 1-(3-Methylbenzoyl)piperidine | C13H17NO

1-(3-Methylbenzoyl)piperidine

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID75175

More details:

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

(3-Methylphenyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(3-Methylphenyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(3-Méthylphényl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(3-Methylphenyl)(piperidin-1-yl)methanone
(3-Methylphenyl)-1-piperidinylmethanone
(3-methylphenyl)-piperidin-1-ylmethanone
1-(3-Methylbenzoyl)piperidine
13290-48-7 [RN]
Methanone, (3-methylphenyl)-1-piperidinyl- [ACD/Index Name]
Piperidine, 1-(3-methylbenzoyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-31642 [DBID]
R 228 [DBID]
R-228 [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: 350.4±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 160.5±13.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.11
    ACD/KOC (pH 5.5): 668.60
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.11
    ACD/KOC (pH 7.4): 668.60
    Polar Surface Area: 20 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 190.8±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) =  2.64
    Log Kow (Exper. database match) =  2.60
       Exper. Ref:  Suryanarayana,MVS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000387 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):  253.4
       log Kow used: 2.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.265E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (exp database)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9156
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.3807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0854
 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):  0.0516 Pa (0.000387 mm Hg)
  Log Koa (Koawin est  ): 8.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  0.000196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9744 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1099
      Log Koc:  3.041 

 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 = 1.302 (BCF = 20.04)
       log Kow used: 2.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.843E+004  hours   (2851 days)
    Half-Life from Model Lake : 7.466E+005  hours   (3.111E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0776          8.29         1000       
   Water     16.6            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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