ChemSpider 2D Image | (+/-)-Phenylacetylcarbinol | C9H10O2

(±)-Phenylacetylcarbinol

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID83711

More details:






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

(±)-Phenylacetylcarbinol
1-hydroxy-1-phenyl-2-propanone
1-Hydroxy-1-phenylaceton [German] [ACD/IUPAC Name]
1-Hydroxy-1-phenylacetone [ACD/IUPAC Name]
1-Hydroxy-1-phénylacétone [French] [ACD/IUPAC Name]
1-hydroxy-1-phenylpropan-2-one
202-006-0 [EINECS]
2-Propanone, 1-hydroxy-1-phenyl- [ACD/Index Name]
549MDP6U9F
90-63-1 [RN]
More...

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

AI3-20452 [DBID]
NSC 404583 [DBID]
NSC404583 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 253.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 104.6±14.4 °C
Index of Refraction: 1.539
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 75.21
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 75.21
Polar Surface Area: 37 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 134.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    Subcooled liquid VP: 0.00159 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):  4.586e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12620 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -4.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9697
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0268  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5760
   Biowin6 (MITI Non-Linear Model):   0.7131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2715
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 5.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  6.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  5.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9604 E-12 cm3/molecule-sec
      Half-Life =     1.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1151  hours   (47.96 days)
    Half-Life from Model Lake : 1.266E+004  hours   (527.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            25.8         1000       
   Water     43.1            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 380 hr




                    

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