ChemSpider 2D Image | 4-{[2-(3-Heptanyl)-1,3-dioxolan-4-yl]methyl}morpholine | C15H29NO3

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

  • Molecular FormulaC15H29NO3
  • Average mass271.396 Da
  • Monoisotopic mass271.214752 Da
  • ChemSpider ID2198969

More details:

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

4-{[2-(3-Heptanyl)-1,3-dioxolan-4-yl]methyl}morpholin [German] [ACD/IUPAC Name]
4-{[2-(3-Heptanyl)-1,3-dioxolan-4-yl]methyl}morpholine [ACD/IUPAC Name]
4-{[2-(3-Heptanyl)-1,3-dioxolan-4-yl]méthyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[2-(1-ethylpentyl)-1,3-dioxolan-4-yl]methyl]- [ACD/Index Name]
1005056-52-9 [RN]
4-[(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl]morpholine
4-{[2-(1-ethylpentyl)-1,3-dioxolan-4-yl]methyl}morpholine
4-{[2-(Heptan-3-yl)-1,3-dioxolan-4-yl]methyl}morpholine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 351.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 97.5±20.9 °C
Index of Refraction: 1.471
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 5.97
ACD/KOC (pH 5.5): 68.18
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 46.23
ACD/KOC (pH 7.4): 527.51
Polar Surface Area: 31 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 271.1±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000281 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):  2321
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-010  atm-m3/mole
   Group Method:   8.29E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.662E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5206
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1450
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0445
 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):  0.0375 Pa (0.000281 mm Hg)
  Log Koa (Koawin est  ): 9.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-005 
       Octanol/air (Koa) model:  0.00136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00288 
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.0984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1042 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.23
      Log Koc:  1.419 

 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 = 1.010 (BCF = 10.22)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+006  hours   (5.498E+004 days)
    Half-Life from Model Lake : 1.439E+007  hours   (5.998E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.00602         1.41         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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