ChemSpider 2D Image | 2-(3-Methyl-2-butenyl)-5-(3-methyl-3-buten-1-ynyl)-1,4-benzenediol | C16H18O2


  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID115369

More details:

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

1,4-Benzenediol, 2-(3-methyl-2-buten-1-yl)-5-(3-methyl-3-buten-1-yn-1-yl)- [ACD/Index Name]
2-(3-Methyl-2-buten-1-yl)-5-(3-methyl-3-buten-1-yn-1-yl)-1,4-benzenediol [ACD/IUPAC Name]
2-(3-Méthyl-2-butén-1-yl)-5-(3-méthyl-3-butén-1-yn-1-yl)-1,4-benzènediol [French] [ACD/IUPAC Name]
2-(3-Methyl-3-buten-1-in-1-yl)-5-(3-methyl-2-buten-1-yl)-1,4-benzoldiol [German] [ACD/IUPAC Name]
125213-21-0 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 187.4±23.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 458.82
    ACD/KOC (pH 5.5): 2797.67
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 455.71
    ACD/KOC (pH 7.4): 2778.69
    Polar Surface Area: 40 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 48.7±5.0 dyne/cm
    Molar Volume: 219.4±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) =  5.10
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  151.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
        Subcooled liquid VP: 1.94E-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):  4.36
           log Kow used: 5.10 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  61.15 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.75E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.386E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.10  (KowWin est)
      Log Kaw used:  -8.629  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.729
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9185
       Biowin2 (Non-Linear Model)     :   0.8768
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7016  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1002
       Biowin6 (MITI Non-Linear Model):   0.0379
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2256
     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):  0.000259 Pa (1.94E-006 mm Hg)
      Log Koa (Koawin est  ): 13.729
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0116 
           Octanol/air (Koa) model:  13.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.295 
           Mackay model           :  0.481 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 208.1156 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.617 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    44.173500 E-17 cm3/molecule-sec
          Half-Life =     0.026 Days (at 7E11 mol/cm3)
          Half-Life =     37.358 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.388 (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 = 3.228 (BCF = 1691)
           log Kow used: 5.10 (estimated)
     Volatilization from Water:
        Henry LC:  5.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.585E+007  hours   (6.604E+005 days)
        Half-Life from Model Lake : 1.729E+008  hours   (7.205E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              80.63  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    79.94  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       0.000488        0.414        1000       
       Water     7.75            900          1000       
       Soil      70.3            1.8e+003     1000       
       Sediment  22              8.1e+003     0          
         Persistence Time: 2.28e+003 hr

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