ChemSpider 2D Image | THPN | C15H22O4

THPN

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID2323807

More details:






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

1-(2,4,6-Trihydroxyphenyl)-1-nonanone [ACD/IUPAC Name]
1-(3,4,5)-Trihydroxyphenyl)nonan-1-one
1-(3,4,5-Trihydroxyphenyl)-1-nonanon [German] [ACD/IUPAC Name]
1-(3,4,5-Trihydroxyphenyl)-1-nonanone [ACD/IUPAC Name]
1-(3,4,5-Trihydroxyphényl)-1-nonanone [French] [ACD/IUPAC Name]
1-(3,4,5-trihydroxyphenyl)nonan-1-one
100079-26-3 [RN]
1-Nonanone, 1-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
CID 3063200
THPN
More...
  • Experimental Physico-chemical Properties

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.3±25.2 °C
Index of Refraction: 1.555
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1056.35
ACD/KOC (pH 5.5): 5074.37
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 745.20
ACD/KOC (pH 7.4): 3579.72
Polar Surface Area: 78 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 231.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  23.31
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-017  atm-m3/mole
   Group Method:   2.28E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.758E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0834
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5930
   Biowin6 (MITI Non-Linear Model):   0.5991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2801
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 18.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  9.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0254 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+004
      Log Koc:  4.192 

 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 = 0.611 (BCF = 4.085)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.191E+012  hours   (1.746E+011 days)
    Half-Life from Model Lake : 4.572E+013  hours   (1.905E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       3.44e-008       1.44         1000       
   Water     15.5            360          1000       
   Soil      82.1            720          1000       
   Sediment  2.41            3.24e+003    0          
     Persistence Time: 800 hr




                    

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