ChemSpider 2D Image | (1Z)-1-Hydroxy-1-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-3-oxo-6-phenyl-1-hexene-2-diazonium | C22H31N2O3

(1Z)-1-Hydroxy-1-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-3-oxo-6-phenyl-1-hexene-2-diazonium

  • Molecular FormulaC22H31N2O3
  • Average mass371.493 Da
  • Monoisotopic mass371.232910 Da
  • ChemSpider ID8152034

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1Z)-1-Hydroxy-1-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-3-oxo-6-phenyl-1-hexen-2-diazonium [German] [ACD/IUPAC Name]
(1Z)-1-Hydroxy-1-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-3-oxo-6-phenyl-1-hexene-2-diazonium [ACD/IUPAC Name]
(1Z)-1-Hydroxy-1-{[(1R,2S,5R)-2-isopropyl-5-méthylcyclohexyl]oxy}-3-oxo-6-phényl-1-hexène-2-diazonium [French] [ACD/IUPAC Name]
Benzenepentanediazonium, α-[hydroxy[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methylene]-β-oxo-, (αZ)- [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: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#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: 75 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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-017  (Modified Grain method)
    Subcooled liquid VP: 7.26E-015 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):  0.03386
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -7.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.1758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9157
 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):  9.68E-013 Pa (7.26E-015 mm Hg)
  Log Koa (Koawin est  ): 13.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+006 
       Octanol/air (Koa) model:  8.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2719 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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    :  1123
      Log Koc:  3.051 

 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 = 3.927 (BCF = 8451)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+006  hours   (6.604E+004 days)
    Half-Life from Model Lake : 1.729E+007  hours   (7.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0341          2            1000       
   Water     3.98            900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  59.3            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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