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

ChemSpider 2D Image | 2-(3-Methyl-3-buten-1-yn-1-yl)-1,4-benzenediol | C11H10O2

2-(3-Methyl-3-buten-1-yn-1-yl)-1,4-benzenediol

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID164277

More details:






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

1,4-Benzenediol, 2-(3-methyl-3-buten-1-yn-1-yl)- [ACD/Index Name]
1,4-benzenediol, 2-(3-methyl-3-buten-1-ynyl)-
2-(3-Methyl-3-buten-1-in-1-yl)-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-(3-Methyl-3-buten-1-yn-1-yl)-1,4-benzenediol [ACD/IUPAC Name]
2-(3-Méthyl-3-butén-1-yn-1-yl)-1,4-benzènediol [French] [ACD/IUPAC Name]
2-(3-Methylbut-3-en-1-yn-1-yl)benzene-1,4-diol
1,4-Benzenediol,2-(3-methyl-3-buten-1-yn-1-yl)-
22944-03-2 [RN]
26077-31-6 [RN]
MFCD24714653
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 342.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 169.3±22.5 °C
Index of Refraction: 1.614
Molar Refractivity: 50.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.26
ACD/KOC (pH 5.5): 341.17
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.05
ACD/KOC (pH 7.4): 338.18
Polar Surface Area: 40 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 145.0±5.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 9.1E-005 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):  1003
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5700.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8962
   Biowin2 (Non-Linear Model)     :   0.9131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3598
   Biowin6 (MITI Non-Linear Model):   0.2517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4846
 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):  0.0121 Pa (9.1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  0.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00885 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1882 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.173500 E-17 cm3/molecule-sec
      Half-Life =     0.977 Days (at 7E11 mol/cm3)
      Half-Life =     23.438 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7292
      Log Koc:  3.863 

 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 = 1.416 (BCF = 26.09)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.8E+007  hours   (2E+006 days)
    Half-Life from Model Lake : 5.236E+008  hours   (2.182E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000289        2.27         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 765 hr




                    

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