ChemSpider 2D Image | N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(4-methoxybenzyl)acetamide | C23H37NO3

N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC23H37NO3
  • Average mass375.545 Da
  • Monoisotopic mass375.277344 Da
  • ChemSpider ID2843312

More details:






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

Acetamide, N-[(4-methoxyphenyl)methyl]-N-[4-methyl-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)pentyl]- [ACD/Index Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
N-[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-méthylpentyl]-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
858764-78-0 [RN]
AC1MTTUR
AGN-PC-0K8W54
c23h37no3
MCULE-4118530826
MolPort-002-520-615
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.9±23.2 °C
Index of Refraction: 1.499
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3146.17
ACD/KOC (pH 5.5): 11099.60
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3146.17
ACD/KOC (pH 7.4): 11099.61
Polar Surface Area: 39 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 376.5±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  0.08766
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.076E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3795
   Biowin2 (Non-Linear Model)     :   0.0733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0361  (months      )
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6121
 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):  7.36E-005 Pa (5.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0254 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.611E+004
      Log Koc:  4.417 

 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 = 3.532 (BCF = 3405)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.002E+008  hours   (1.251E+007 days)
    Half-Life from Model Lake : 3.275E+009  hours   (1.364E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       3.49e-005       3.29         1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr




                    

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