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ChemSpider 2D Image | N-{(1Z)-1-[2-Hydroxy-3-(methoxycarbonyl)-4,4-dimethyl-6-oxo-2-cyclohexen-1-ylidene]butyl}glycine | C16H23NO6

N-{(1Z)-1-[2-Hydroxy-3-(methoxycarbonyl)-4,4-dimethyl-6-oxo-2-cyclohexen-1-ylidene]butyl}glycine

  • Molecular FormulaC16H23NO6
  • Average mass325.357 Da
  • Monoisotopic mass325.152527 Da
  • ChemSpider ID21338659
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Cyclohexene-1-carboxylic acid, 3-[1-[(carboxymethyl)amino]butylidene]-2-hydroxy-6,6-dimethyl-4-oxo-, 1-methyl ester, (3Z)- [ACD/Index Name]
N-{(1Z)-1-[2-Hydroxy-3-(methoxycarbonyl)-4,4-dimethyl-6-oxo-2-cyclohexen-1-yliden]butyl}glycin [German] [ACD/IUPAC Name]
N-{(1Z)-1-[2-Hydroxy-3-(methoxycarbonyl)-4,4-dimethyl-6-oxo-2-cyclohexen-1-ylidene]butyl}glycine [ACD/IUPAC Name]
N-{(1Z)-1-[2-Hydroxy-3-(méthoxycarbonyl)-4,4-diméthyl-6-oxo-2-cyclohexén-1-ylidène]butyl}glycine [French] [ACD/IUPAC Name]
2-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)butyl]amino]acetic acid
c16h23no6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 231.6±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): -2.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 260.1±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-016  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  684.7
       log Kow used: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -15.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9750
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8185
   Biowin6 (MITI Non-Linear Model):   0.5667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4183
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 14.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.2034 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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 :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+014  hours   (1.302E+013 days)
    Half-Life from Model Lake : 3.409E+015  hours   (1.42E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.73e-005       1.36         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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