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ChemSpider 2D Image | 7-Hydroxy-3-isopropyl-4,8-dimethyl-2H-chromen-2-one | C14H16O3

7-Hydroxy-3-isopropyl-4,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID4853965

More details:






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

2H-1-Benzopyran-2-one, 7-hydroxy-4,8-dimethyl-3-(1-methylethyl)- [ACD/Index Name]
7-Hydroxy-3-isopropyl-4,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-isopropyl-4,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-3-isopropyl-4,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
28814-56-4 [RN]
2H-1-benzopyran-2-one, 7-hydroxy-4,8-dimethyl-3-(1-methylethyl)
7-hydroxy-4,8-dimethyl-3-(propan-2-yl)-2H-chromen-2-one
7-hydroxy-4,8-dimethyl-3-propan-2-ylchromen-2-one
MFCD06439071 [MDL number]
NS-03044

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 392.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 167.1±20.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 870.41
    ACD/KOC (pH 5.5): 4422.92
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 796.00
    ACD/KOC (pH 7.4): 4044.81
    Polar Surface Area: 47 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 199.9±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) =  3.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  382.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  136.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
        Subcooled liquid VP: 5.21E-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):  97.94
           log Kow used: 3.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  298.14 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.45E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.239E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.58  (KowWin est)
      Log Kaw used:  -6.851  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.431
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9816
       Biowin2 (Non-Linear Model)     :   0.9949
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8076  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4375
       Biowin6 (MITI Non-Linear Model):   0.3231
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1215
     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):  0.000695 Pa (5.21E-006 mm Hg)
      Log Koa (Koawin est  ): 10.431
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00432 
           Octanol/air (Koa) model:  0.00662 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.135 
           Mackay model           :  0.257 
           Octanol/air (Koa) model:  0.346 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  80.7998 E-12 cm3/molecule-sec
          Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.589 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3399
          Log Koc:  3.531 
    
     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 = 2.059 (BCF = 114.6)
           log Kow used: 3.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.586E+005  hours   (1.078E+004 days)
        Half-Life from Model Lake : 2.822E+006  hours   (1.176E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.98  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.78  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       0.0206          0.283        1000       
       Water     22.1            360          1000       
       Soil      76.7            720          1000       
       Sediment  1.15            3.24e+003    0          
         Persistence Time: 528 hr
    
    
    
    
                        

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