ChemSpider 2D Image | MFCD01832464 | C19H24O3

MFCD01832464

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID2374805

More details:






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

8-Hexyl-7-methoxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
8-HEXYL-7-METHOXY-2,3-DIHYDROCYCLOPENTA(C)CHROMEN-4(1H)-ONE
8-Hexyl-7-methoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
8-Hexyl-7-methoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
8-Hexyl-7-méthoxy-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 8-hexyl-2,3-dihydro-7-methoxy- [ACD/Index Name]
MFCD01832464
8-hexyl-7-methoxy-1,2,3-trihydrocyclopenta[2,1-c]chromen-4-one

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

AG-690/12888977 [DBID]
BAS 00872503 [DBID]
ZINC04853512 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 460.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 197.6±23.3 °C
    Index of Refraction: 1.558
    Molar Refractivity: 85.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 6.03
    ACD/BCF (pH 5.5): 22567.24
    ACD/KOC (pH 5.5): 45478.48
    ACD/LogD (pH 7.4): 6.03
    ACD/BCF (pH 7.4): 22567.24
    ACD/KOC (pH 7.4): 45478.48
    Polar Surface Area: 36 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 266.4±5.0 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) =  5.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  429.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.31E-008  (Modified Grain method)
        Subcooled liquid VP: 1.57E-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):  0.1568
           log Kow used: 5.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.041663 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.69E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.591E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.73  (KowWin est)
      Log Kaw used:  -3.959  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.689
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0737
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9210  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5758
       Biowin6 (MITI Non-Linear Model):   0.5509
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1404
     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):  0.000209 Pa (1.57E-006 mm Hg)
      Log Koa (Koawin est  ): 9.689
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0143 
           Octanol/air (Koa) model:  0.0012 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.341 
           Mackay model           :  0.534 
           Octanol/air (Koa) model:  0.0876 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 145.3112 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.883 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
          Half-Life =     0.001 Days (at 7E11 mol/cm3)
          Half-Life =      1.550 Min
       Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.604E+004
          Log Koc:  4.205 
    
     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 = 3.710 (BCF = 5133)
           log Kow used: 5.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        379  hours   (15.79 days)
        Half-Life from Model Lake :       4280  hours   (178.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.58  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.81  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0015          0.0255       1000       
       Water     9.98            360          1000       
       Soil      42.2            720          1000       
       Sediment  47.9            3.24e+003    0          
         Persistence Time: 822 hr
    
    
    
    
                        

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