ChemSpider 2D Image | (4a,6a-Dimethyltetrahydro-2H-1,4-dioxa-6b-azacyclopenta(cd)pentalen-2a(3H)-yl)methyl 2,6-dimethyl-4-morpholinecarboxylate | C17H28N2O5

(4a,6a-Dimethyltetrahydro-2H-1,4-dioxa-6b-azacyclopenta(cd)pentalen-2a(3H)-yl)methyl 2,6-dimethyl-4-morpholinecarboxylate

  • Molecular FormulaC17H28N2O5
  • Average mass340.415 Da
  • Monoisotopic mass340.199829 Da
  • ChemSpider ID368401

More details:






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

(4a,6a-Dimethyltetrahydro-2H-1,4-dioxa-6b-azacyclopenta(cd)pentalen-2a(3H)-yl)methyl 2,6-dimethyl-4-morpholinecarboxylate
(4a,6a-Dimethyltetrahydro-2H-1,4-dioxa-6b-azacyclopenta[cd]pentalen-2a(3H)-yl)methyl 2,6-dimethyl-4-morpholinecarboxylate [ACD/IUPAC Name]
(4a,6a-Dimethyltetrahydro-2H-1,4-dioxa-6b-azacyclopenta[cd]pentalen-2a(3H)-yl)methyl-2,6-dimethyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
2,6-Diméthyl-4-morpholinecarboxylate de (4a,6a-diméthyltétrahydro-2H-1,4-dioxa-6b-azacyclopenta[cd]pentalén-2a(3H)-yl)méthyle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 2,6-dimethyl-, (tetrahydro-4a,6a-dimethyl-2H-1,4-dioxa-6b-azacyclopenta[cd]pentalen-2a(3H)-yl)methyl ester [ACD/Index Name]
60204-85-5 [RN]

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

AIDS125562 [DBID]
AIDS-125562 [DBID]
NSC 76139 [DBID]
NSC76139 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.7±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.89
ACD/KOC (pH 5.5): 214.16
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.49
ACD/KOC (pH 7.4): 224.09
Polar Surface Area: 60 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 270.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  225.8
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1341
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4830  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0274
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9467
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 14.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9615 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.92
      Log Koc:  1.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.558 (BCF = 36.11)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+010  hours   (2.046E+009 days)
    Half-Life from Model Lake : 5.357E+011  hours   (2.232E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       5.07e-008       3.38         1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr




                    

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