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ChemSpider 2D Image | 2-isobutyrylphloroglucinol | C10H12O4

2-isobutyrylphloroglucinol

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID4483791

More details:

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

1-Propanone, 2-methyl-1-(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
2-(2-Methylpropanoyl)-1,3,5-benzenetriol
2-(2-Nitrophenyl)ethanamine [ACD/IUPAC Name]
2-isobutyrylphloroglucinol
2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-(2,4,6-trihydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
33100-15-1 [RN]
1-isobutanoyl-2,4,6-trihydroxybenzene
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 176.0±18.8 °C
Index of Refraction: 1.599
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.11
ACD/KOC (pH 5.5): 442.68
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 16.44
ACD/KOC (pH 7.4): 207.26
Polar Surface Area: 78 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 149.6±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-007  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  867.4
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4568e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-011  atm-m3/mole
   Group Method:   6.29E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -8.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0084
   Biowin2 (Non-Linear Model)     :   0.9238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4054
   Biowin6 (MITI Non-Linear Model):   0.3406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1705
 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):  0.00119 Pa (8.94E-006 mm Hg)
  Log Koa (Koawin est  ): 11.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.0973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0833 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.9358 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.7
      Log Koc:  2.795 

 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 = 0.536 (BCF = 3.433)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+007  hours   (1.106E+006 days)
    Half-Life from Model Lake : 2.895E+008  hours   (1.206E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000608        1.27         1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 761 hr

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