ChemSpider 2D Image | p-Hydroxypropiophenone (JAN) | C9H10O2

p-Hydroxypropiophenone (JAN)

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID6035

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

1-(4-Hydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-(4-hydroxyphenyl)propan-1-one
1-Propanone, 1-(4-hydroxyphenyl)- [ACD/Index Name]
4-Hydroxypropiophenone
p-Hydroxypropiophenone (JAN) [JAN]
POP
(4-Hydroxyphenyl)-1-propanone
[70-70-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-03719 [DBID]
B 360 [DBID]
B-360 [DBID]
BRN 0907511 [DBID]
C13342 [DBID]
D01870 [DBID]
H 365 [DBID]
H-365 [DBID]
H55405_ALDRICH [DBID]
MFCD00002361 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 299.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 126.2±12.4 °C
Index of Refraction: 1.542
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.03
ACD/KOC (pH 5.5): 286.67
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.41
ACD/KOC (pH 7.4): 277.32
Polar Surface Area: 37 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 135.9±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) =  1.68
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000277  (Modified Grain method)
    MP  (exp database):  149 deg C
    Subcooled liquid VP: 0.00506 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):  5317
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  345 mg/L (15 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63437 mg/L
    Wat Sol (Exper. database match) =  345.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -7.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9012  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5300
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  0.675 Pa (0.00506 mm Hg)
  Log Koa (Koawin est  ): 9.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-006 
       Octanol/air (Koa) model:  0.000473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7518 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.023 (BCF = 1.055)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.776E+005  hours   (1.573E+004 days)
    Half-Life from Model Lake :  4.12E+006  hours   (1.717E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0348          8.09         1000       
   Water     22.8            360          1000       
   Soil      77              720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 693 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000277  (Modified Grain method)
    MP  (exp database):  149 deg C
    Subcooled liquid VP: 0.00506 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):  5317
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  345 mg/L (15 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63437 mg/L
    Wat Sol (Exper. database match) =  345.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -7.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9012  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5300
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  0.675 Pa (0.00506 mm Hg)
  Log Koa (Koawin est  ): 9.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-006 
       Octanol/air (Koa) model:  0.000473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7518 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.023 (BCF = 1.055)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.776E+005  hours   (1.573E+004 days)
    Half-Life from Model Lake :  4.12E+006  hours   (1.717E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0348          8.09         1000       
   Water     22.8            360          1000       
   Soil      77              720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 693 hr




                    

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