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ChemSpider 2D Image | 2-[(~13~C_3_)-2-Propyn-1-yloxy]tetrahydro-2H-pyran | C513C3H12O2

2-[(13C3)-2-Propyn-1-yloxy]tetrahydro-2H-pyran

  • Molecular FormulaC513C3H12O2
  • Average mass143.158 Da
  • Monoisotopic mass143.093796 Da
  • ChemSpider ID9380873
  • Non-standard isotope - Non-standard isotope


More details:






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

2-[(13C3)-2-Propin-1-yloxy]tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-[(13C3)-2-Propyn-1-yloxy]tetrahydro-2H-pyran [ACD/IUPAC Name]
2-[(13C3)-2-Propyn-1-yloxy]tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2H-Pyran, tetrahydro-2-(2-propyn-1-yl-13C3-oxy)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.458
Molar Refractivity: 38.3±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#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:
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 34.0±5.0 dyne/cm
Molar Volume: 140.4±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.922  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6446
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0139
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4388
   Biowin6 (MITI Non-Linear Model):   0.3800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0930
 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):  112 Pa (0.843 mm Hg)
  Log Koa (Koawin est  ): 5.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-008 
       Octanol/air (Koa) model:  8.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.64E-007 
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  6.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2857 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.638 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): 1.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.303 (BCF = 2.011)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        486  hours   (20.25 days)
    Half-Life from Model Lake :       5401  hours   (225 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.901           7.27         1000       
   Water     40.8            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 370 hr




                    

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