ChemSpider 2D Image | Methyl (5E)-5-{1-[(2-hydroxyethyl)amino]pentylidene}-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate | C17H27NO5

Methyl (5E)-5-{1-[(2-hydroxyethyl)amino]pentylidene}-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate

  • Molecular FormulaC17H27NO5
  • Average mass325.400 Da
  • Monoisotopic mass325.188934 Da
  • ChemSpider ID4535124
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-{1-[(2-Hydroxyéthyl)amino]pentylidène}-2,2-diméthyl-4,6-dioxocyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 5-[1-[(2-hydroxyethyl)amino]pentylidene]-2,2-dimethyl-4,6-dioxo-, methyl ester, (5E)- [ACD/Index Name]
Methyl (5E)-5-{1-[(2-hydroxyethyl)amino]pentylidene}-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(5E)-5-{1-[(2-hydroxyethyl)amino]pentyliden}-2,2-dimethyl-4,6-dioxocyclohexancarboxylat [German] [ACD/IUPAC Name]
1164533-09-8 [RN]
c17h27no5
methyl (5E)-5-[1-(2-hydroxyethylamino)pentylidene]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

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

MLS000042756 [DBID]
SMR000040276 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.501
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.25
ACD/KOC (pH 5.5): 427.49
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.24
ACD/KOC (pH 7.4): 427.30
Polar Surface Area: 93 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 289.7±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 5.9E-009 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):  2.463e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14419 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -16.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8459  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8662
   Biowin6 (MITI Non-Linear Model):   0.6672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3867
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.87E-007 Pa (5.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1514 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.632E+014  hours   (1.93E+013 days)
    Half-Life from Model Lake : 5.053E+015  hours   (2.106E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.85e-009       1.74         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 594 hr




                    

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