ChemSpider 2D Image | bisphenol A | C15H16O2

bisphenol A

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID6371

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Featured data source



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

201-245-8 [EINECS]
4,4'-(1-Methylethane-1,1-diyl)diphenol
4,4'-(2,2-Propandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)diphenol [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)diphénol [French] [ACD/IUPAC Name]
4,4′-isopropylidenediphenol
4,4'-Methylethylidendbisphenol
4,4'-propane-2,2-diyldiphenol
80-05-7 [RN]
b,b'-Bis(p-hydroxyphenyl)propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BPA 154 [DBID]
BPA 157 [DBID]
02453_FLUKA [DBID]
02456_FLUKA [DBID]
02458_FLUKA [DBID]
02459_FLUKA [DBID]
02468_FLUKA [DBID]
133027_ALDRICH [DBID]
14939_FLUKA [DBID]
181625_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-36/37/39-46-61 Alfa Aesar A10324
      37-41-43-62-52 Alfa Aesar A10324
      Danger Alfa Aesar A10324
      H318-H361f-H317-H335 Alfa Aesar A10324
      Harmful/Irritant SynQuest 2704-1-24
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar A10324
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10324
  • Gas Chromatography
    • Retention Index (Kovats):

      2022 (estimated with error: 70) NIST Spectra mainlib_291215, replib_228667, replib_283511
    • Retention Index (Lee):

      359.41 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 80057; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2185 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 80057; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bozi, J.; Czagany, Z.; Meszaros, E.; Blazso, M., Thermal decomposition of flame retarded polycarbonates, J. Anal. Appl. Pyrolysis, 79, 2007, 337-345.) NIST Spectra nist ri
    • Retention Index (Linear):

      2181 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 80057; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 192.4±17.8 °C
Index of Refraction: 1.599
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.83
ACD/KOC (pH 5.5): 2242.45
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.40
ACD/KOC (pH 7.4): 2239.62
Polar Surface Area: 40 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 199.6±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) =  3.64
    Log Kow (Exper. database match) =  3.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-007  (Modified Grain method)
    MP  (exp database):  153 deg C
    BP  (exp database):  220 @ 4 mm Hg deg C
    Subcooled liquid VP: 4.6E-006 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):  172.7
       log Kow used: 3.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (25 deg C)
        Exper. Ref:  DORN,PB ET AL. (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.15 mg/L
    Wat Sol (Exper. database match) =  120.00
       Exper. Ref:  DORN,PB ET AL. (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (exp database)
  Log Kaw used:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.4653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2956
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2593
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5777 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.519E+004
      Log Koc:  4.876 

 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 = 1.856 (BCF = 71.85)
       log Kow used: 3.32 (expkow database)

 Volatilization from Water:
    Henry LC:  9.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.657E+007  hours   (4.024E+006 days)
    Half-Life from Model Lake : 1.054E+009  hours   (4.39E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       9.24e-005       3.18         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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