ChemSpider 2D Image | (6E)-6-[(Adamantan-1-ylamino)methylene]-4-hydroxy-2,4-cyclohexadien-1-one | C17H21NO2

(6E)-6-[(Adamantan-1-ylamino)methylene]-4-hydroxy-2,4-cyclohexadien-1-one

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID4576501

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E)-6-[(Adamantan-1-ylamino)methylen]-4-hydroxy-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6E)-6-[(Adamantan-1-ylamino)methylene]-4-hydroxy-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6E)-6-[(Adamantan-1-ylamino)méthylène]-4-hydroxy-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 4-hydroxy-6-[(tricyclo[3.3.1.13,7]dec-1-ylamino)methylene]-, (6E)- [ACD/Index Name]
1-(2,5-Dihydroxybenzylidene)aminoadamantane
1,4-Benzenediol, 2-((tricyclo(3.3.1.13,7)dec-1-ylimino)methyl)-
112851-89-5 [RN]
Oxphaman
Zimet 47-79

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.5±6.0 kJ/mol
Flash Point: 197.0±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.60
ACD/KOC (pH 5.5): 354.02
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.66
ACD/KOC (pH 7.4): 341.07
Polar Surface Area: 49 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 217.5±5.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 6.41E-008 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):  133.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.643E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.3115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4651
   Biowin6 (MITI Non-Linear Model):   0.0987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4758
 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):  8.55E-006 Pa (6.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4465 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.7
      Log Koc:  2.024 

 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 = 1.220 (BCF = 16.58)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.362E+008  hours   (3.068E+007 days)
    Half-Life from Model Lake : 8.032E+009  hours   (3.347E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000183        1.74         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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