ChemSpider 2D Image | MFCD01647105 | C14H17NO3

MFCD01647105

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID2649905

More details:

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

2,4-Pentanedione, 3-[[[2-(4-hydroxyphenyl)ethyl]amino]methylene]- [ACD/Index Name]
3-(((2-(4-HYDROXYPHENYL)ETHYL)AMINO)METHYLENE)-2,4-PENTANEDIONE
3-({[2-(4-Hydroxyphenyl)ethyl]amino}methylen)-2,4-pentandion [German] [ACD/IUPAC Name]
3-({[2-(4-Hydroxyphenyl)ethyl]amino}methylene)-2,4-pentanedione [ACD/IUPAC Name]
3-({[2-(4-Hydroxyphényl)éthyl]amino}méthylène)-2,4-pentanedione [French] [ACD/IUPAC Name]
MFCD01647105

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.01
ACD/KOC (pH 5.5): 218.18
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.02
ACD/KOC (pH 7.4): 218.38
Polar Surface Area: 66 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 216.2±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 5.33E-006 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):  4.462e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61302 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Diketones
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -14.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.7661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3430
   Biowin6 (MITI Non-Linear Model):   0.1313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3999
 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):  0.000711 Pa (5.33E-006 mm Hg)
  Log Koa (Koawin est  ): 15.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00422 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.0134 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.275750 E-17 cm3/molecule-sec
      Half-Life =     0.898 Days (at 7E11 mol/cm3)
      Half-Life =     21.559 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.6
      Log Koc:  2.401 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+013  hours   (6.58E+011 days)
    Half-Life from Model Lake : 1.723E+014  hours   (7.179E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.44e-010       1.51         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

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