ChemSpider 2D Image | BENZYL 2-PROPYNYL ETHER | C10H10O

BENZYL 2-PROPYNYL ETHER

  • Molecular FormulaC10H10O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5292725

More details:






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

[(2-Propin-1-yloxy)methyl]benzol [German] [ACD/IUPAC Name]
[(2-Propyn-1-yloxy)methyl]benzene [ACD/IUPAC Name]
[(2-Propyn-1-yloxy)méthyl]benzène [French] [ACD/IUPAC Name]
Benzene, [(2-propyn-1-yloxy)methyl]- [ACD/Index Name]
BENZYL 2-PROPYNYL ETHER
MFCD00483987 [MDL number]
((Prop-2-yn-1-yloxy)methyl)benzene
[(prop-2-yn-1-yloxy)methyl]benzene
1-benzyloxy-2-propyne
4039-82-1 [RN]
More...

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

ZINC04291231 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1589
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4587
   Biowin2 (Non-Linear Model)     :   0.3324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3135
   Biowin6 (MITI Non-Linear Model):   0.2898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3385
 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):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 5.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  3.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  3.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2399 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 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 = 0.829 (BCF = 6.742)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.81  hours   (1.992 days)
    Half-Life from Model Lake :      622.9  hours   (25.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            11           1000       
   Water     31.7            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 400 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1589
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4587
   Biowin2 (Non-Linear Model)     :   0.3324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3135
   Biowin6 (MITI Non-Linear Model):   0.2898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3385
 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):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 5.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  3.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  3.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2399 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 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 = 0.829 (BCF = 6.742)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.81  hours   (1.992 days)
    Half-Life from Model Lake :      622.9  hours   (25.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            11           1000       
   Water     31.7            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 400 hr




                    

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