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Search term: 391219 (Found by CSID)
ChemSpider 2D Image | 4'-Hydroxy-3'-prenylacetophenone | C13H16O2

4'-Hydroxy-3'-prenylacetophenone

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID391219

More details:

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

1-[4-Hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-Hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-Hydroxy-3-(3-méthyl-2-butén-1-yl)phényl]éthanone [French] [ACD/IUPAC Name]
26932-05-8 [RN]
4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
4'-Hydroxy-3'-prenylacetophenone
Ethanone, 1-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]- [ACD/Index Name]
1-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)ethanone
1-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]ethanone, 9CI
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one
More...

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

C10702 [DBID]
KBio2_000644 [DBID]
KBio2_003212 [DBID]
KBio2_005780 [DBID]
KBio3_001541 [DBID]
KBioGR_001725 [DBID]
KBioGR_002237 [DBID]
KBioSS_000644 [DBID]
SPBio_000438 [DBID]
Spectrum_000164 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 150.9±17.2 °C
Index of Refraction: 1.543
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.61
ACD/KOC (pH 5.5): 1278.10
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 146.53
ACD/KOC (pH 7.4): 1219.22
Polar Surface Area: 37 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 195.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00016 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):  148.1
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2291.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.7578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2628
   Biowin6 (MITI Non-Linear Model):   0.1510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1954
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 10.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.00587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3615 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1257
      Log Koc:  3.099 

 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 = 1.191 (BCF = 15.51)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+005  hours   (9605 days)
    Half-Life from Model Lake : 2.515E+006  hours   (1.048E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0121          0.487        1000       
   Water     15.1            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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