ChemSpider 2D Image | tucaresol | C15H12O5

tucaresol

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID49868

More details:






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

4-[(2-Formyl-3-hydroxyphenoxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(2-Formyl-3-hydroxyphenoxy)methyl]benzoic acid [ACD/IUPAC Name]
6916
84290-27-7 [RN]
Acide 4-[(2-formyl-3-hydroxyphénoxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-formyl-3-hydroxyphenoxy)methyl]- [ACD/Index Name]
JH368G5B9M
tucaresol [INN]
tucaresol [Spanish] [INN]
tucarésol [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DRG-0329 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 189.3±20.8 °C
Index of Refraction: 1.664
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 28.37
ACD/KOC (pH 5.5): 157.70
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.20
Polar Surface Area: 84 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 196.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  48.83
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   3.08E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.391E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3271
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9518
   Biowin6 (MITI Non-Linear Model):   0.9154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8076
 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):  9.25E-006 Pa (6.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  170 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0669 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.3
      Log Koc:  2.141 

 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: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.716E+009  hours   (2.382E+008 days)
    Half-Life from Model Lake : 6.236E+010  hours   (2.598E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       2.14e-005       1.76         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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