ChemSpider 2D Image | 4-[(7,9,11-Trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)methyl]morpholine | C17H29NO3

4-[(7,9,11-Trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)methyl]morpholine

  • Molecular FormulaC17H29NO3
  • Average mass295.417 Da
  • Monoisotopic mass295.214752 Da
  • ChemSpider ID2929450

More details:






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

4-[(7,9,11-Trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)methyl]morpholin [German] [ACD/IUPAC Name]
4-[(7,9,11-Trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)methyl]morpholine [ACD/IUPAC Name]
4-[(7,9,11-Triméthyl-2,4-dioxaspiro[5.5]undéc-8-én-3-yl)méthyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)methyl]- [ACD/Index Name]
4-[(1,3,5-TRIMETHYL-8,10-DIOXASPIRO[5.5]UNDEC-3-EN-9-YL)METHYL]MORPHOLINE
4-[(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)methyl]morpholine
956977-41-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 110.7±25.1 °C
Index of Refraction: 1.523
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 30.88
ACD/KOC (pH 5.5): 277.51
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.24
ACD/KOC (pH 7.4): 1017.59
Polar Surface Area: 31 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 272.7±5.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-006  (Modified Grain method)
    Subcooled liquid VP: 6.53E-005 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):  519.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.537E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -7.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8244
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   2.9509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3527
 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):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.00673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.0927 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.726 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.26
      Log Koc:  1.828 

 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 = 1.472 (BCF = 29.62)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+006  hours   (7.107E+004 days)
    Half-Life from Model Lake : 1.861E+007  hours   (7.753E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00252         0.383        1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.213           1.3e+004     0          
     Persistence Time: 2.24e+003 hr




                    

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