ChemSpider 2D Image | 4-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)morpholine | C20H31NO3

4-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)morpholine

  • Molecular FormulaC20H31NO3
  • Average mass333.465 Da
  • Monoisotopic mass333.230408 Da
  • ChemSpider ID2780542

More details:

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

4-({2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)morpholine
4-[(2-{2-[4-(2-Methyl-2-propanyl)phenyl]ethyl}-1,3-dioxolan-4-yl)methyl]morpholin [German] [ACD/IUPAC Name]
4-[(2-{2-[4-(2-Methyl-2-propanyl)phenyl]ethyl}-1,3-dioxolan-4-yl)methyl]morpholine [ACD/IUPAC Name]
4-[(2-{2-[4-(2-Méthyl-2-propanyl)phényl]éthyl}-1,3-dioxolan-4-yl)méthyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[2-[2-[4-(1,1-dimethylethyl)phenyl]ethyl]-1,3-dioxolan-4-yl]methyl]- [ACD/Index Name]
4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine
4-{2-[2-(4-tert-Butyl-phenyl)-ethyl]-[1,3]dioxolan-4-ylmethyl}-morpholine
443896-21-7 [RN]

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

Enamine_003625 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 433.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 120.0±23.2 °C
    Index of Refraction: 1.513
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 25.71
    ACD/KOC (pH 5.5): 193.74
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 198.90
    ACD/KOC (pH 7.4): 1499.02
    Polar Surface Area: 31 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 317.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-007  (Modified Grain method)
    Subcooled liquid VP: 6.5E-006 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):  88.77
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-011  atm-m3/mole
   Group Method:   5.60E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -8.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7878
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8945  (months      )
   Biowin4 (Primary Survey Model) :   2.8274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5562
 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):  0.000867 Pa (6.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.9120 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.7
      Log Koc:  2.575 

 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 = 1.961 (BCF = 91.37)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.89E+007  hours   (1.204E+006 days)
    Half-Life from Model Lake : 3.152E+008  hours   (1.313E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000205        1.41         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.724           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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