ChemSpider 2D Image | amorfrutin 1 | C21H24O4

amorfrutin 1

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID16430153

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2-Hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-(2-phenylethyl)benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-(2-phenylethyl)benzoic acid [ACD/IUPAC Name]
80489-90-3 [RN]
Acide 2-hydroxy-4-méthoxy-3-(3-méthyl-2-butén-1-yl)-6-(2-phényléthyl)benzoïque [French] [ACD/IUPAC Name]
amorfrutin 1
AMORFRUTIN A
Benzoic acid, 2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-(2-phenylethyl)- [ACD/Index Name]
[80489-90-3] [RN]
2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-(2-phenylethyl)-benzoic acid
2-Hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 161.6±22.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 25.87
    ACD/KOC (pH 5.5): 56.91
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 11.92
    ACD/KOC (pH 7.4): 26.22
    Polar Surface Area: 67 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 293.7±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-011  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  0.05444
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01034 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3022
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2255
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3284
 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):  7.29E-007 Pa (5.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  79.3 
   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 = 291.8932 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.383 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.758E+004
      Log Koc:  4.575 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+006  hours   (1.271E+005 days)
    Half-Life from Model Lake : 3.329E+007  hours   (1.387E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.00584         0.37         1000       
   Water     2.42            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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