ChemSpider 2D Image | (1Z)-2-Hydroxy-3-(1-methyl-2-cyclohexen-1-yl)-1-propene-1-diazonium | C10H15N2O

(1Z)-2-Hydroxy-3-(1-methyl-2-cyclohexen-1-yl)-1-propene-1-diazonium

  • Molecular FormulaC10H15N2O
  • Average mass179.238 Da
  • Monoisotopic mass179.117889 Da
  • ChemSpider ID9096325

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-2-Hydroxy-3-(1-methyl-2-cyclohexen-1-yl)-1-propen-1-diazonium [German] [ACD/IUPAC Name]
(1Z)-2-Hydroxy-3-(1-methyl-2-cyclohexen-1-yl)-1-propene-1-diazonium [ACD/IUPAC Name]
(1Z)-2-Hydroxy-3-(1-méthyl-2-cyclohexén-1-yl)-1-propène-1-diazonium [French] [ACD/IUPAC Name]
1-Propene-1-diazonium, 2-hydroxy-3-(1-methyl-2-cyclohexen-1-yl)-, (1Z)- [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: 3
#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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-009 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):  54.5
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3816.9 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 :   4.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7908
   Biowin2 (Non-Linear Model)     :   0.7247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5592
   Biowin6 (MITI Non-Linear Model):   0.4922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 7.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  3.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.000319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9710 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.81
      Log Koc:  1.990 

 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 = 2.012 (BCF = 102.9)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      158.8  hours   (6.615 days)
    Half-Life from Model Lake :       1844  hours   (76.84 days)

 Removal In Wastewater Treatment:
    Total removal:              13.72  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.29  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           1.9          1000       
   Water     23.4            360          1000       
   Soil      75.4            720          1000       
   Sediment  1.08            3.24e+003    0          
     Persistence Time: 486 hr

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