ChemSpider 2D Image | 1-(4-Isopropoxyphenyl)-1-pentanone | C14H20O2

1-(4-Isopropoxyphenyl)-1-pentanone

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID1622189

More details:

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

1-(4-Isopropoxyphenyl)-1-pentanon [German] [ACD/IUPAC Name]
1-(4-Isopropoxyphenyl)-1-pentanone [ACD/IUPAC Name]
1-(4-Isopropoxyphényl)-1-pentanone [French] [ACD/IUPAC Name]
1-(4-Isopropoxyphenyl)pentan-1-one
1-[4-(propan-2-yloxy)phenyl]pentan-1-one
1-Pentanone, 1-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
524732-42-1 [RN]
1-(4-Isopropoxy-phenyl)-pentan-1-one
1-(4-propan-2-yloxyphenyl)pentan-1-one
1-[4-(methylethoxy)phenyl]pentan-1-one
More...

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

MFCD02375373 [DBID]
ZINC02776514 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 329.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 135.0±13.9 °C
    Index of Refraction: 1.492
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.74
    ACD/KOC (pH 5.5): 2651.84
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.74
    ACD/KOC (pH 7.4): 2651.84
    Polar Surface Area: 26 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 32.8±3.0 dyne/cm
    Molar Volume: 227.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000707  (Modified Grain method)
    Subcooled liquid VP: 0.00174 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):  10.06
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9300  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8538  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5014
   Biowin6 (MITI Non-Linear Model):   0.5123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4038
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 8.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  3.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4296 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.3
      Log Koc:  2.790 

 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 = 1.645 (BCF = 44.17)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.49  hours
    Half-Life from Model Lake :      260.7  hours   (10.86 days)

 Removal In Wastewater Treatment:
    Total removal:              38.80  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    35.96  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.747           6.68         1000       
   Water     20.5            360          1000       
   Soil      75.2            720          1000       
   Sediment  3.54            3.24e+003    0          
     Persistence Time: 458 hr

    Click to predict properties on the Chemicalize site


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