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ChemSpider 2D Image | 2-[2,4-Cyclopentadiene-3,4-diid-1-ylidene(oxido)methyl]phenolate | C12H6O2

2-[2,4-Cyclopentadiene-3,4-diid-1-ylidene(oxido)methyl]phenolate

  • Molecular FormulaC12H6O2
  • Average mass182.177 Da
  • Monoisotopic mass182.038971 Da
  • ChemSpider ID4322011
  • Charge - Charge


More details:






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

2-[2,4-Cyclopentadien-3,4-diid-1-yliden(oxido)methyl]phenolat [German] [ACD/IUPAC Name]
2-[2,4-Cyclopentadiene-3,4-diid-1-ylidene(oxido)methyl]phenolate [ACD/IUPAC Name]
2-[2,4-Cyclopentadiène-3,4-diid-1-ylidène(oxydo)méthyl]phénolate [French] [ACD/IUPAC Name]
Benzenemethanol, α-2,4-cyclopentadien-1-ylidene-2-hydroxy-, ion(4-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#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: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-007  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  615.3
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0040  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4412
   Biowin6 (MITI Non-Linear Model):   0.3180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3738
 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):  0.000616 Pa (4.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.0767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.0344 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.8
      Log Koc:  2.713 

 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 = 1.555 (BCF = 35.91)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+007  hours   (4.998E+005 days)
    Half-Life from Model Lake : 1.309E+008  hours   (5.453E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00138         0.791        1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.252           3.24e+003    0          
     Persistence Time: 763 hr




                    

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