ChemSpider 2D Image | MFCD01104631 | C28H38N2O2

MFCD01104631

  • Molecular FormulaC28H38N2O2
  • Average mass434.613 Da
  • Monoisotopic mass434.293335 Da
  • ChemSpider ID2964197

More details:






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

2-TERT-BUTYL-4-CYCLOHEXYL-6-(1-PIPERIDINYLMETHYL)PHENYL NICOTINATE
3-Pyridinecarboxylic acid, 4-cyclohexyl-2-(1,1-dimethylethyl)-6-(1-piperidinylmethyl)phenyl ester [ACD/Index Name]
4-Cyclohexyl-2-(2-methyl-2-propanyl)-6-(1-piperidinylmethyl)phenyl nicotinate [ACD/IUPAC Name]
4-Cyclohexyl-2-(2-methyl-2-propanyl)-6-(1-piperidinylmethyl)phenyl-nicotinat [German] [ACD/IUPAC Name]
MFCD01104631
Nicotinate de 4-cyclohexyl-2-(2-méthyl-2-propanyl)-6-(1-pipéridinylméthyl)phényle [French] [ACD/IUPAC Name]
2-tert-butyl-4-cyclohexyl-6-(piperidin-1-ylmethyl)phenyl pyridine-3-carboxylate
6-(tert-butyl)-4-cyclohexyl-2-(piperidylmethyl)phenyl pyridine-3-carboxylate
https://mcule.com/MCULE-7967969227

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.8±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 91.11
ACD/KOC (pH 5.5): 131.70
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 2635.55
ACD/KOC (pH 7.4): 3809.81
Polar Surface Area: 42 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 400.4±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.005067
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7043 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -8.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2257
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1055
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8602
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  6.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7340 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.375E+007
      Log Koc:  7.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.166E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.032  days   
  Kb Half-Life at pH 7:       1.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.855 (BCF = 7161)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+007  hours   (1.036E+006 days)
    Half-Life from Model Lake : 2.712E+008  hours   (1.13E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0031          1.98         1000       
   Water     0.661           4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  51.3            3.89e+004    0          
     Persistence Time: 1.3e+004 hr




                    

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