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Search term: MF = 'C_{12}H_{16}O_{3}'

ChemSpider 2D Image | 4-Hexanoylresorcinol | C12H16O3

4-Hexanoylresorcinol

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID69061

More details:






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

1-(2,4-Dihydroxyphenyl)-1-hexanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-1-hexanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-1-hexanone [French] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)hexan-1-on
1-(2,4-dihydroxyphenyl)hexan-1-one
1-Hexanone, 1-(2,4-dihydroxyphenyl)- [ACD/Index Name]
221-555-7 [EINECS]
4-Hexanoylresorcinol
"2,4-DIHYDROXY PENTYL KETONE"
[3144-54-5]
More...

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

209473_ALDRICH [DBID]
AK-087/42718140 [DBID]
CCRIS 4693 [DBID]
nchembio.2007.32-comp10 [DBID]
NSC163332 [DBID]
ZINC01635607 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 187.0±16.1 °C
Index of Refraction: 1.550
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 420.76
ACD/KOC (pH 5.5): 2624.02
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 264.33
ACD/KOC (pH 7.4): 1648.49
Polar Surface Area: 58 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 183.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-006  (Modified Grain method)
    MP  (exp database):  57 deg C
    BP  (exp database):  343 deg C
    Subcooled liquid VP: 1.69E-005 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):  169.1
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-010  atm-m3/mole
   Group Method:   6.58E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -7.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9953
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1276  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5615
   Biowin6 (MITI Non-Linear Model):   0.6039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0260
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.0407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3512 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1500
      Log Koc:  3.176 

 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 = 1.120 (BCF = 13.18)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+006  hours   (8.483E+004 days)
    Half-Life from Model Lake : 2.221E+007  hours   (9.254E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0069          1.23         1000       
   Water     16.7            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.668           3.24e+003    0          
     Persistence Time: 755 hr




                    

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