ChemSpider 2D Image | (3,5-Dimethyl-1-piperidinyl)[4-(2-methyl-2-propanyl)phenyl]methanone | C18H27NO

(3,5-Dimethyl-1-piperidinyl)[4-(2-methyl-2-propanyl)phenyl]methanone

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID3116028

More details:

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

(3,5-Dimethyl-1-piperidinyl)[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyl-1-piperidinyl)[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
(3,5-Diméthyl-1-pipéridinyl)[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl](3,5-dimethyl-1-piperidinyl)- [ACD/Index Name]
(4-tert-butylphenyl)(3,5-dimethylpiperidin-1-yl)methanone
(4-tert-butylphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
1-(4-tert-butylbenzoyl)-3,5-dimethylpiperidine
78718-61-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD01195467
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 389.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 167.1±13.3 °C
Index of Refraction: 1.510
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1445.13
ACD/KOC (pH 5.5): 6360.04
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1445.13
ACD/KOC (pH 7.4): 6360.04
Polar Surface Area: 20 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 281.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-006  (Modified Grain method)
    Subcooled liquid VP: 4.26E-005 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):  1.3
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.5235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1267
 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):  0.00568 Pa (4.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.00811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4558 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+004
      Log Koc:  4.104 

 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 = 3.022 (BCF = 1052)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+004  hours   (805.2 days)
    Half-Life from Model Lake :  2.11E+005  hours   (8790 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.133           7.04         1000       
   Water     11.3            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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