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Search term: XBDTZNMRTRPDKH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3,3',5,5'-Tetramethyl-2,2'-biphenyldiol | C16H18O2

3,3',5,5'-Tetramethyl-2,2'-biphenyldiol

  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID9440015

More details:






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

[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetramethyl- [ACD/Index Name]
26567-10-2 [RN]
3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-2,2'-diol [ACD/IUPAC Name]
3,3',5,5'-Tetramethyl-2,2'-biphenyldiol [ACD/IUPAC Name]
3,3',5,5'-Tetramethyl-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
3,3',5,5'-Tétraméthyl-2,2'-biphényldiol [French] [ACD/IUPAC Name]
3,3',5,5'-Tetramethylbiphenyl-2,2'-diol [ACD/IUPAC Name]
QR B1 D1 FR BQ C1 E1 [WLN]
2-(2-HYDROXY-3,5-DIMETHYLPHENYL)-4,6-DIMETHYLPHENOL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 344.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 156.3±21.1 °C
Index of Refraction: 1.598
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 701.60
ACD/KOC (pH 5.5): 3791.62
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.93
ACD/KOC (pH 7.4): 3777.19
Polar Surface Area: 40 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 216.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  5.476
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-012  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.782E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0825
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8713
 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):  5.56E-005 Pa (4.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.054 
       Octanol/air (Koa) model:  88.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6096 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 3.139 (BCF = 1377)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.075E+008  hours   (4.478E+006 days)
    Half-Life from Model Lake : 1.172E+009  hours   (4.885E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000177        7.87         1000       
   Water     8.19            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.24e+003 hr




                    

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