ChemSpider 2D Image | 5-(3-Formyl-4-hydroxyphenyl)-9,9-dimethyl-2,7-bis(2-methyl-2-propanyl)-9H-xanthene-4-carboxylic acid | C31H34O5

5-(3-Formyl-4-hydroxyphenyl)-9,9-dimethyl-2,7-bis(2-methyl-2-propanyl)-9H-xanthene-4-carboxylic acid

  • Molecular FormulaC31H34O5
  • Average mass486.599 Da
  • Monoisotopic mass486.240631 Da
  • ChemSpider ID10163795

More details:

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

5-(3-Formyl-4-hydroxyphenyl)-9,9-dimethyl-2,7-bis(2-methyl-2-propanyl)-9H-xanthen-4-carbonsäure [German] [ACD/IUPAC Name]
5-(3-Formyl-4-hydroxyphenyl)-9,9-dimethyl-2,7-bis(2-methyl-2-propanyl)-9H-xanthene-4-carboxylic acid [ACD/IUPAC Name]
9H-Xanthene-4-carboxylic acid, 2,7-bis(1,1-dimethylethyl)-5-(3-formyl-4-hydroxyphenyl)-9,9-dimethyl- [ACD/Index Name]
Acide 5-(3-formyl-4-hydroxyphényl)-9,9-diméthyl-2,7-bis(2-méthyl-2-propanyl)-9H-xanthène-4-carboxylique [French] [ACD/IUPAC Name]
2,7-di-tert-butyl-5-(3-formyl-4-hydroxyphenyl)-9,9-dimethyl-9H-xanthene-4-carboxylic acid
916135-46-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 185.3±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 141.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 10497.10
ACD/KOC (pH 5.5): 6859.38
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 816.89
ACD/KOC (pH 7.4): 533.80
Polar Surface Area: 84 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 416.8±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) =  10.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-016  (Modified Grain method)
    Subcooled liquid VP: 3.91E-013 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):  6.977e-007
       log Kow used: 10.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3706e-005 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 :   2.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.03  (KowWin est)
  Log Kaw used:  -10.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5959  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5760
   Biowin6 (MITI Non-Linear Model):   0.0887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8243
 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):  5.21E-011 Pa (3.91E-013 mm Hg)
  Log Koa (Koawin est  ): 20.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+004 
       Octanol/air (Koa) model:  2.28E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7400 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.968E+006
      Log Koc:  6.473 

 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: 10.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.564E+009  hours   (1.902E+008 days)
    Half-Life from Model Lake : 4.979E+010  hours   (2.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0176          5.61         1000       
   Water     0.71            4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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