ChemSpider 2D Image | (E)-2-Hydroxy-2-[(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethenediazonium | C15H23N2O

(E)-2-Hydroxy-2-[(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethenediazonium

  • Molecular FormulaC15H23N2O
  • Average mass247.355 Da
  • Monoisotopic mass247.180496 Da
  • ChemSpider ID8952153

  • 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

(E)-2-Hydroxy-2-[(4aS,8aS)-5,5,8a-triméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]éthènediazonium [French] [ACD/IUPAC Name]
(E)-2-Hydroxy-2-[(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethenediazonium [ACD/IUPAC Name]
(E)-2-Hydroxy-2-[(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]ethendiazonium [German] [ACD/IUPAC Name]
Ethenediazonium, 2-hydroxy-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-1-naphthalenyl]-, (E)- [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: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#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: 48 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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-013  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  1.184
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.556 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 :   8.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -3.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5745
   Biowin2 (Non-Linear Model)     :   0.1515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.1579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9064
 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):  8.31E-009 Pa (6.23E-011 mm Hg)
  Log Koa (Koawin est  ): 8.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  7.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0529 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  1545
      Log Koc:  3.189 

 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 = 3.191 (BCF = 1551)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.3  hours   (4.472 days)
    Half-Life from Model Lake :       1303  hours   (54.28 days)

 Removal In Wastewater Treatment:
    Total removal:              79.26  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.49  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       0.0379          1.19         1000       
   Water     10.8            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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