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ChemSpider 2D Image | Notholaenic acid | C17H18O5

Notholaenic acid

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID2342609

More details:

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

276-722-7 [EINECS]
2-Hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid [ACD/IUPAC Name]
72578-97-3 [RN]
Acide 2-hydroxy-4-méthoxy-6-[2-(4-méthoxyphényl)éthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
Notholaenic acid [Wiki]
4-Methoxy-6-(2-(4-methoxyphenyl)ethyl)salicylic acid
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]salicylic acid
93615-69-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 166.8±22.2 °C
Index of Refraction: 1.597
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 15.02
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 7.21
Polar Surface Area: 76 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 241.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-010  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  7.98
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56031 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 :   5.88E-012  atm-m3/mole
   Group Method:   1.28E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2694
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.4718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  6.44E-006 Pa (4.83E-008 mm Hg)
  Log Koa (Koawin est  ): 14.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6168 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1560
      Log Koc:  3.193 

 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: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+008  hours   (7.214E+006 days)
    Half-Life from Model Lake : 1.889E+009  hours   (7.87E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000986        1.25         1000       
   Water     10.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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