ChemSpider 2D Image | (1R,4S)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-diazonium | C10H15N2O

(1R,4S)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-diazonium

  • Molecular FormulaC10H15N2O
  • Average mass179.238 Da
  • Monoisotopic mass179.117889 Da
  • ChemSpider ID4892393

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4S)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-diazonium [German] [ACD/IUPAC Name]
(1R,4S)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-diazonium [ACD/IUPAC Name]
(1R,4S)-3-Hydroxy-4,7,7-triméthylbicyclo[2.2.1]hept-2-ène-2-diazonium [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ene-2-diazonium, 3-hydroxy-4,7,7-trimethyl-, (1R,4S)- [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: 1
#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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  112.4
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2693.7 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 :   2.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6069
   Biowin2 (Non-Linear Model)     :   0.3197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5524
   Biowin6 (MITI Non-Linear Model):   0.3836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3993
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 7.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6527 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.47
      Log Koc:  1.550 

 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 = 1.729 (BCF = 53.58)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      267.1  hours   (11.13 days)
    Half-Life from Model Lake :       3026  hours   (126.1 days)

 Removal In Wastewater Treatment:
    Total removal:               7.34  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.04  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.12            3.2          1000       
   Water     17.6            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.564           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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