ChemSpider 2D Image | 1,2-Bis(2-propyn-1-yloxy)benzene | C12H10O2

1,2-Bis(2-propyn-1-yloxy)benzene

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID9964599

More details:

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

1,2-Bis(2-propin-1-yloxy)benzol [German] [ACD/IUPAC Name]
1,2-Bis(2-propyn-1-yloxy)benzene [ACD/IUPAC Name]
1,2-Bis(2-propyn-1-yloxy)benzène [French] [ACD/IUPAC Name]
5651-91-2 [RN]
Benzene, 1,2-bis(2-propyn-1-yloxy)- [ACD/Index Name]
1,2-bis(prop-2-yn-1-yloxy)benzene
1,2-bis(prop-2-ynyloxymethyl)benzene
benzene, 1,2-bis(2-propyn-1-yloxy)
BENZENE, 1,2-BIS(2-PROPYN-1-YLOXY)(WXC08366)
MFCD28009876
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 287.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 114.7±24.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.87
    ACD/KOC (pH 5.5): 240.33
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.87
    ACD/KOC (pH 7.4): 240.33
    Polar Surface Area: 18 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 171.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)
    Subcooled liquid VP: 0.00636 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):  895
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.322 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.789E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -4.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6803
   Biowin6 (MITI Non-Linear Model):   0.7567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8624
 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):  0.848 Pa (0.00636 mm Hg)
  Log Koa (Koawin est  ): 6.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  7.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  6.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9960 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.917 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  990.3
      Log Koc:  2.996 

 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 = 0.886 (BCF = 7.684)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      891.1  hours   (37.13 days)
    Half-Life from Model Lake :       9835  hours   (409.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           5.83         1000       
   Water     29.8            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 820 hr

    Click to predict properties on the Chemicalize site


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