ChemSpider 2D Image | 6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoic acid | C18H18O4

6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoic acid

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID4954920
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-Methyl-6-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-hexenoic acid [ACD/IUPAC Name]
(4E)-4-Methyl-6-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalinyl)-4-hexensäure [German] [ACD/IUPAC Name]
4-Hexenoic acid, 6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl-, (4E)- [ACD/Index Name]
6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoic acid
Acide (4E)-4-méthyl-6-(3-méthyl-1,4-dioxo-1,4-dihydro-2-naphtalényl)-4-hexénoïque [French] [ACD/IUPAC Name]
(4E)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid
(4E)-4-METHYL-6-(3-METHYL-1,4-DIOXONAPHTHALEN-2-YL)HEX-4-ENOIC ACID
(4E)-4-methyl-6-(3-methyl-1,4-naphthoquinon-2-yl)hex-4-enoic acid
(E)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid
2-Methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone
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  • Miscellaneous
    • Chemical Class:

      A member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2<stereo>E</stereo>)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. ChEBI CHEBI:89489
      A member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite ; of vitamin K1. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89489

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 268.7±25.2 °C
Index of Refraction: 1.575
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 11.63
ACD/KOC (pH 5.5): 115.34
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 71 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 246.7±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  6.548
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1637 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6919
   Biowin2 (Non-Linear Model)     :   0.1838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2973
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8606 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.02
      Log Koc:  1.914 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.567E+009  hours   (2.736E+008 days)
    Half-Life from Model Lake : 7.164E+010  hours   (2.985E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       2.02e-005       0.446        1000       
   Water     15.2            360          1000       
   Soil      81              720          1000       
   Sediment  3.82            3.24e+003    0          
     Persistence Time: 811 hr




                    

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