ChemSpider 2D Image | (1E)-2-Hydroxy-3-[(2S,5R)-5-phenyltetrahydro-2-furanyl]-1-propene-1-diazonium | C13H15N2O2

(1E)-2-Hydroxy-3-[(2S,5R)-5-phenyltetrahydro-2-furanyl]-1-propene-1-diazonium

  • Molecular FormulaC13H15N2O2
  • Average mass231.270 Da
  • Monoisotopic mass231.112808 Da
  • ChemSpider ID8280782

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1E)-2-Hydroxy-3-[(2S,5R)-5-phenyltetrahydro-2-furanyl]-1-propen-1-diazonium [German] [ACD/IUPAC Name]
(1E)-2-Hydroxy-3-[(2S,5R)-5-phenyltetrahydro-2-furanyl]-1-propene-1-diazonium [ACD/IUPAC Name]
(1E)-2-Hydroxy-3-[(2S,5R)-5-phényltétrahydro-2-furanyl]-1-propène-1-diazonium [French] [ACD/IUPAC Name]
1-Propene-1-diazonium, 2-hydroxy-3-[(2S,5R)-tetrahydro-5-phenyl-2-furanyl]-, (1E)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#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: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-011 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):  154.3
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4460.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.5798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3496
   Biowin6 (MITI Non-Linear Model):   0.1654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 10.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6375 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.25
      Log Koc:  1.859 

 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 = 1.363 (BCF = 23.07)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.103E+006  hours   (1.71E+005 days)
    Half-Life from Model Lake : 4.476E+007  hours   (1.865E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.24            2.81         1000       
   Water     25              360          1000       
   Soil      74.5            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 484 hr

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