ChemSpider 2D Image | 4-(3-Isopropenyl-6-methyl-tetrahydro-pyran-2-ylmethyl)-morpholine | C14H25NO2

4-(3-Isopropenyl-6-methyl-tetrahydro-pyran-2-ylmethyl)-morpholine

  • Molecular FormulaC14H25NO2
  • Average mass239.354 Da
  • Monoisotopic mass239.188522 Da
  • ChemSpider ID2383040

More details:

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

4-(3-Isopropenyl-6-methyl-tetrahydro-pyran-2-ylmethyl)-morpholine
4-[(3-Isopropenyl-6-methyltetrahydro-2H-pyran-2-yl)methyl]morpholin [German] [ACD/IUPAC Name]
4-[(3-Isopropenyl-6-methyltetrahydro-2H-pyran-2-yl)methyl]morpholine [ACD/IUPAC Name]
4-[(3-Isopropényl-6-méthyltétrahydro-2H-pyran-2-yl)méthyl]morpholine [French] [ACD/IUPAC Name]
4-{[6-methyl-3-(prop-1-en-2-yl)tetrahydro-2H-pyran-2-yl]methyl}morpholine
Morpholine, 4-[[tetrahydro-6-methyl-3-(1-methylethenyl)-2H-pyran-2-yl]methyl]- [ACD/Index Name]
4-[(6-METHYL-3-PROP-1-EN-2-YLOXAN-2-YL)METHYL]MORPHOLINE

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

BAS 01307066 [DBID]
EU-0043393 [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: 338.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 110.5±13.7 °C
Index of Refraction: 1.475
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 32.17
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 39.81
ACD/KOC (pH 7.4): 460.87
Polar Surface Area: 22 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 245.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000407  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  2450
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2664
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6352
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 9.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.4269 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.8
      Log Koc:  2.064 

 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 = 1.150 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.564E+005  hours   (2.735E+004 days)
    Half-Life from Model Lake : 7.161E+006  hours   (2.984E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00955         1.02         1000       
   Water     18.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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