ChemSpider 2D Image | Benzoin | C14H12O2

Benzoin

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID8093

More details:



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

(±)-2-Hydroxy-1,2-diphenylethanone
(±)-2-Hydroxy-2-phenylacetophenone
(±)-Benzoin
(RS)-Benzoin
1,2-Diphenyl-1-hydroxy-2-ethanone
2-Hydroxy-1,2-diphenylethanon [German] [ACD/IUPAC Name]
2-Hydroxy-1,2-diphenylethanone [ACD/IUPAC Name]
2-Hydroxy-1,2-diphényléthanone [French] [ACD/IUPAC Name]
Benzoin [Wiki]
Benzoin [German]
More...

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

399396_ALDRICH [DBID]
AI3-00851 [DBID]
AIDS017958 [DBID]
AIDS-017958 [DBID]
B8681_ALDRICH [DBID]
BRN 0391839 [DBID]
C01408 [DBID]
CCRIS 6696 [DBID]
CCRIS 75 [DBID]
CHEBI:17682 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 154.8±14.9 °C
Index of Refraction: 1.609
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.25
ACD/KOC (pH 5.5): 427.48
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.25
ACD/KOC (pH 7.4): 427.47
Polar Surface Area: 37 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 179.9±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) =  1.84
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-007  (Modified Grain method)
    MP  (exp database):  137 deg C
    BP  (exp database):  344 deg C
    VP  (exp database):  1.26E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000161 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1856
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3908 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0682
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4320
   Biowin6 (MITI Non-Linear Model):   0.4255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0921
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 7.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  6.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.000522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6359 E-12 cm3/molecule-sec
      Half-Life =     0.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.38
      Log Koc:  1.997 

 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 = -0.550 (BCF = 0.2819)
       log Kow used: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6880  hours   (286.7 days)
    Half-Life from Model Lake : 7.518E+004  hours   (3133 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.993           22.1         1000       
   Water     26              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 533 hr




                    

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