ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide | C22H33NO4

N-(1,3-Benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide

  • Molecular FormulaC22H33NO4
  • Average mass375.502 Da
  • Monoisotopic mass375.240967 Da
  • ChemSpider ID2953584

More details:

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

Acetamide, N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[tetrahydro-2,2-dimethyl-4-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-N-[2-(4-isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
858755-54-1 [RN]
AC1MWEEA
AGN-PC-0K8USJ
AKOS001765722
AKOS021610163
MCULE-8645298821
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.5±25.4 °C
    Index of Refraction: 1.514
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 513.64
    ACD/KOC (pH 5.5): 3033.16
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 513.64
    ACD/KOC (pH 7.4): 3033.16
    Polar Surface Area: 48 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 349.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  3.394
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.244E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8649  (months      )
   Biowin4 (Primary Survey Model) :   3.1753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0584
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3584
 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):  4.76E-005 Pa (3.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.063 
       Octanol/air (Koa) model:  2.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.5525 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.251 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.3
      Log Koc:  2.310 

 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 = 2.101 (BCF = 126.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+008  hours   (5.276E+006 days)
    Half-Life from Model Lake : 1.381E+009  hours   (5.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000177        0.63         1000       
   Water     9.02            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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