ChemSpider 2D Image | Bisphenol Z | C18H20O2

Bisphenol Z

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID202599

More details:






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

1,1-Bis(4-hydroxyphenyl)cyclohexane
212-677-1 [EINECS]
4,4'-(1,1-Cyclohexandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)diphenol [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-cyclohexane-1,1-diyldiphenol
4,4'-Cyclohexylidenebisphenol
4,4-Cyclohexylidenebisphenol
843-55-0 [RN]
Bisphenol Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

64ZF6464QY [DBID]
450421_ALDRICH [DBID]
CCRIS 4693 [DBID]
CCRIS 5836 [DBID]
ChemDiv3_000055 [DBID]
NSC29881 [DBID]
NSC50761 [DBID]
UNII:64ZF6464QY [DBID]
UNII-64ZF6464QY [DBID]
ZINC00225610 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 207.3±21.4 °C
Index of Refraction: 1.614
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 826.70
ACD/KOC (pH 5.5): 4264.17
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 824.19
ACD/KOC (pH 7.4): 4251.19
Polar Surface Area: 40 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 230.1±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-007 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):  3.782
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.169E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.3300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2742
   Biowin6 (MITI Non-Linear Model):   0.1542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7002
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  63.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3084 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.079E+005
      Log Koc:  5.784 

 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 = 3.153 (BCF = 1422)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+008  hours   (4.229E+006 days)
    Half-Life from Model Lake : 1.107E+009  hours   (4.613E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.000297        2.94         1000       
   Water     8.15            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 2.24e+003 hr




                    

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