ChemSpider 2D Image | 1-(4-Ethyl-3-nitrophenyl)adamantane | C18H23NO2

1-(4-Ethyl-3-nitrophenyl)adamantane

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID2200264

More details:






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

1-(4-Ethyl-3-nitrophenyl)adamantan [German] [ACD/IUPAC Name]
1-(4-Ethyl-3-nitrophenyl)adamantane [ACD/IUPAC Name]
1-(4-Éthyl-3-nitrophényl)adamantane [French] [ACD/IUPAC Name]
1-(4-ethyl-3-nitrophenyl)tricyclo[3.3.1.13,7]decane
Tricyclo[3.3.1.13,7]decane, 1-(4-ethyl-3-nitrophenyl)- [ACD/Index Name]
1-(4-Ethyl-3-nitro-phenyl)-adamantane
361984-34-1 [RN]
4-adamantanyl-1-ethyl-2-nitrobenzene
MFCD02625721 [MDL number]
tricyclo[3.3.1.13,7]decane, 1-(4-ethyl-3-nitrophenyl)

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

ZINC04865550 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 395.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 170.1±14.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12514.89
    ACD/KOC (pH 5.5): 29821.29
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12514.89
    ACD/KOC (pH 7.4): 29821.29
    Polar Surface Area: 46 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 243.0±3.0 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) =  4.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  538.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.79E-014  (Modified Grain method)
        Subcooled liquid VP: 1.26E-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):  3.369
           log Kow used: 4.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.026164 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.714E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.26  (KowWin est)
      Log Kaw used:  -12.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.631
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4819
       Biowin2 (Non-Linear Model)     :   0.0994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2126  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0435
       Biowin6 (MITI Non-Linear Model):   0.0218
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0252
     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):  1.68E-009 Pa (1.26E-011 mm Hg)
      Log Koa (Koawin est  ): 16.631
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.79E+003 
           Octanol/air (Koa) model:  1.05E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.6525 E-12 cm3/molecule-sec
          Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.928 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.634E+005
          Log Koc:  5.213 
    
     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 = 2.582 (BCF = 382.3)
           log Kow used: 4.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.527E+010  hours   (3.97E+009 days)
        Half-Life from Model Lake : 1.039E+012  hours   (4.331E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              43.12  percent
        Total biodegradation:        0.42  percent
        Total sludge adsorption:    42.69  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       0.00766         11.9         1000       
       Water     10.6            900          1000       
       Soil      84.8            1.8e+003     1000       
       Sediment  4.6             8.1e+003     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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