ChemSpider 2D Image | 1-(3,5-Dihydroxyphenyl)-2-pentadecanone | C21H34O3

1-(3,5-Dihydroxyphenyl)-2-pentadecanone

  • Molecular FormulaC21H34O3
  • Average mass334.493 Da
  • Monoisotopic mass334.250793 Da
  • ChemSpider ID8720122

More details:






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

1-(3,5-Dihydroxyphenyl)-2-pentadecanon [German] [ACD/IUPAC Name]
1-(3,5-Dihydroxyphenyl)-2-pentadecanone [ACD/IUPAC Name]
1-(3,5-Dihydroxyphényl)-2-pentadécanone [French] [ACD/IUPAC Name]
209901-15-5 [RN]
2-Pentadecanone, 1-(3,5-dihydroxyphenyl)- [ACD/Index Name]
1-(3,5-dihydroxyphenyl)pentadecan-2-one
5-(2-Oxopentadecyl)-1,3-benzenediol

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 478.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.5±16.6 °C
Index of Refraction: 1.515
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 143815.42
ACD/KOC (pH 5.5): 171203.03
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 141735.39
ACD/KOC (pH 7.4): 168726.89
Polar Surface Area: 58 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 330.8±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.09882
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7737  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5255
   Biowin6 (MITI Non-Linear Model):   0.5221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1121
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.3560 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.554E+005
      Log Koc:  5.551 

 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 = 2.732 (BCF = 539.9)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.237E+008  hours   (3.432E+007 days)
    Half-Life from Model Lake : 8.986E+009  hours   (3.744E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.000989        1.16         1000       
   Water     4.45            360          1000       
   Soil      44.4            720          1000       
   Sediment  51.2            3.24e+003    0          
     Persistence Time: 1.46e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement