ChemSpider 2D Image | 2255089 | C6D6O

2255089

  • Molecular FormulaC6D6O
  • Average mass100.148 Da
  • Monoisotopic mass100.079529 Da
  • ChemSpider ID109901
  • Non-standard isotope - Non-standard isotope


More details:






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

(O-2H6)Phenol [ACD/IUPAC Name]
(O-2H6)Phenol [German] [ACD/IUPAC Name]
(O-2H6)Phénol [French] [ACD/IUPAC Name]
13127-88-3 [RN]
2255089
236-063-8 [EINECS]
Hexadeuterophenol
MFCD00002144 [MDL number]
Phenol D6
Phenol-d5-d [ACD/Index Name]
More...

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

176060_ALDRICH [DBID]
MFCD00002143 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 181.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.553
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.17
ACD/KOC (pH 5.5): 183.03
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 182.41
Polar Surface Area: 20 Å2
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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