ChemSpider 2D Image | (~14~C_6_)Phenol | 14C6H6O

(14C6)Phenol

  • Molecular Formula14C6H6O
  • Average mass106.066 Da
  • Monoisotopic mass106.061310 Da
  • ChemSpider ID9269701
  • Non-standard isotope - Non-standard isotope


More details:






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

(14C6)Phenol [ACD/IUPAC Name]
(14C6)Phenol [German] [ACD/IUPAC Name]
(14C6)Phénol [French] [ACD/IUPAC Name]
Phenol-14C6 [ACD/Index Name]
53379-77-4 [RN]
MFCD00055719
phenol, [14c(u)]-
PHENOL[14C(U)]
Phenol-14C6(9CI)
Phenol-UL-14C

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.553
    Molar Refractivity: 28.1±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 87.9±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) =  1.51
        Log Kow (Exper. database match) =  1.46
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  170.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -2.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.323  (Modified Grain method)
        MP  (exp database):  40.9 deg C
        BP  (exp database):  181.8 deg C
        VP  (exp database):  3.50E-01 mm Hg at 25 deg C
        Subcooled liquid VP: 0.503 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):  2.616e+004
           log Kow used: 1.46 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  8.28e+004 mg/L (25 deg C)
            Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45856 mg/L
        Wat Sol (Exper. database match) =  82800.00
           Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.61E-007  atm-m3/mole
       Group Method:   6.58E-007  atm-m3/mole
       Exper Database: 3.33E-07  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.529E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (exp database)
      Log Kaw used:  -4.866  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  6.326
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9466
       Biowin2 (Non-Linear Model)     :   0.9876
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0696  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7565  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5375
       Biowin6 (MITI Non-Linear Model):   0.7105
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6578
     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):  67.1 Pa (0.503 mm Hg)
      Log Koa (Koawin est  ): 6.326
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.47E-008 
           Octanol/air (Koa) model:  5.2E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.62E-006 
           Mackay model           :  3.58E-006 
           Octanol/air (Koa) model:  4.16E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.4673 E-12 cm3/molecule-sec
          Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.835 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  268
          Log Koc:  2.428 
    
     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 = 0.424 (BCF = 2.656)
           log Kow used: 1.46 (expkow database)
    
     Volatilization from Water:
        Henry LC:  3.33E-007 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:       1707  hours   (71.11 days)
        Half-Life from Model Lake :  1.87E+004  hours   (779.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.98  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.98            9.76         1000       
       Water     37.7            360          1000       
       Soil      61.3            720          1000       
       Sediment  0.0877          3.24e+003    0          
         Persistence Time: 402 hr
    
    
    
    
                        

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