ChemSpider 2D Image | Loureirin B | C18H20O5

Loureirin B

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID164737

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

1-(4-Hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-3-(2,4,6-triméthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one
119425-90-0 [RN]
1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)- [ACD/Index Name]
Loureirin B
[119425-90-0] [RN]
13992-75-1 [RN]
4'-Hydroxy 2,4,6-trimethoxydihydrochalcone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P47L69798O [DBID]
UNII:P47L69798O [DBID]
UNII-P47L69798O [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: 509.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 184.0±23.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.11
    ACD/KOC (pH 5.5): 1327.53
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 133.31
    ACD/KOC (pH 7.4): 1091.69
    Polar Surface Area: 65 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 268.6±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) =  3.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  433.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  179.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.45E-009  (Modified Grain method)
        Subcooled liquid VP: 2.2E-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):  29.43
           log Kow used: 3.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  51.136 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.26E-014  atm-m3/mole
       Group Method:   2.13E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.709E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.63  (KowWin est)
      Log Kaw used:  -12.034  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.664
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1700
       Biowin2 (Non-Linear Model)     :   0.9982
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2848  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5829
       Biowin6 (MITI Non-Linear Model):   0.4420
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1519
     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):  2.93E-005 Pa (2.2E-007 mm Hg)
      Log Koa (Koawin est  ): 15.664
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.102 
           Octanol/air (Koa) model:  1.13E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.787 
           Mackay model           :  0.891 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 207.1330 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.620 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9609
          Log Koc:  3.983 
    
     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 = 1.259 (BCF = 18.15)
           log Kow used: 3.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.13E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 4.889E+007  hours   (2.037E+006 days)
        Half-Life from Model Lake : 5.334E+008  hours   (2.222E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.34  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.13  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       0.00091         1.24         1000       
       Water     11.5            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  1.14            8.1e+003     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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