ChemSpider 2D Image | 1-Methyl-4-piperidinyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C16H25NO4

1-Methyl-4-piperidinyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID2215529

More details:

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

1-Methyl-4-piperidinyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
1-Methyl-4-piperidinyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
1-Methylpiperidin-4-yl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
1-methylpiperidin-4-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, 1-methyl-4-piperidinyl ester [ACD/Index Name]
4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
1-methyl-4-piperidyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylate

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

MLS000048181 [DBID]
SMR000073420 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.5±37.0 °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: 191.2±26.5 °C
Index of Refraction: 1.532
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.66
Polar Surface Area: 56 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 250.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  8549
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2017.2 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 :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.637E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1982
   Biowin2 (Non-Linear Model)     :   0.3967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7713
   Biowin6 (MITI Non-Linear Model):   0.6492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8967
 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):  0.00255 Pa (1.91E-005 mm Hg)
  Log Koa (Koawin est  ): 8.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  9.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0408 
       Mackay model           :  0.0861 
       Octanol/air (Koa) model:  0.00744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4655 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639
      Log Koc:  2.805 

 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 = 0.375 (BCF = 2.371)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.25E+005  hours   (2.604E+004 days)
    Half-Life from Model Lake : 6.818E+006  hours   (2.841E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0145          2.61         1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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