ChemSpider 2D Image | Luteoreticulin | C19H19NO5

Luteoreticulin

  • Molecular FormulaC19H19NO5
  • Average mass341.358 Da
  • Monoisotopic mass341.126312 Da
  • ChemSpider ID4952860

  • Double-bond stereo - Double-bond stereo

More details:

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

22388-89-2 [RN]
2H-Pyran-2-one, 6-(1,3-dimethyl-4-(4-nitrophenyl)-1,3-butadienyl)-4-methoxy-3-methyl-, (E,E)-
2H-Pyran-2-one, 6-[(1E,3E)-1,3-dimethyl-4-(4-nitrophenyl)-1,3-butadien-1-yl]-4-methoxy-3-methyl- [ACD/Index Name]
4-Methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)-2,4-pentadien-2-yl]-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)-2,4-pentadien-2-yl]-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-3-méthyl-6-[(2E,4E)-4-méthyl-5-(4-nitrophényl)-2,4-pentadién-2-yl]-2H-pyran-2-one [French] [ACD/IUPAC Name]
Luteoreticulin
150172-27-3 [RN]
191114-48-4 [RN]
6-[(1E,3E)-1,3-dimethyl-4-(4-nitrophenyl)-1,3-butadien-1-yl]-4-methoxy-3-methyl-2H-pyran-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 220.6±32.1 °C
Index of Refraction: 1.586
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.17
ACD/KOC (pH 5.5): 2742.32
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 446.17
ACD/KOC (pH 7.4): 2742.32
Polar Surface Area: 81 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 277.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 7.2E-008 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):  1.605
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5465 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -5.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1068
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0927
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3840
 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):  9.6E-006 Pa (7.2E-008 mm Hg)
  Log Koa (Koawin est  ): 9.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.7242 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.190 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.602499 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.118 Hrs
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5001
      Log Koc:  3.699 

 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 = 2.229 (BCF = 169.4)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.49E+004  hours   (1454 days)
    Half-Life from Model Lake : 3.808E+005  hours   (1.587E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0206          0.48         1000       
   Water     17.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.56            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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