ChemSpider 2D Image | (4-Ethylphenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanone | C16H21N3O

(4-Ethylphenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanone

  • Molecular FormulaC16H21N3O
  • Average mass271.357 Da
  • Monoisotopic mass271.168457 Da
  • ChemSpider ID595807

More details:

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

(4-Ethylphenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanon [German] [ACD/IUPAC Name]
(4-Ethylphenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanone [ACD/IUPAC Name]
(4-Éthylphényl)(1,3,5-triazatricyclo[3.3.1.13,7]déc-7-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-ethylphenyl)-1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl- [ACD/Index Name]
(4-Ethyl-phenyl)-(1,3,5-triaza-tricyclo[3.3.1.1*3,7*]dec-7-yl)-methanone
1,3,5-triazaadamantan-7-yl(4-ethylphenyl)methanone
149034-82-2 [RN]
4-ethylphenyl 3,5,7-triazatricyclo[3.3.1.1<3,7>]decyl ketone

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

A0592/0027366 [DBID]
AG-690/11629403 [DBID]
BAS 02788126 [DBID]
MLS000525530 [DBID]
SMR000116004 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 174.7±21.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 69.27
    ACD/KOC (pH 5.5): 700.12
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.43
    ACD/KOC (pH 7.4): 782.52
    Polar Surface Area: 27 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 214.2±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.63E-005 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):  2.306e+005
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1199
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5256  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3480  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0684
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4178
 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):  0.00484 Pa (3.63E-005 mm Hg)
  Log Koa (Koawin est  ): 6.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  9.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0219 
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  7.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.4915 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.956 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2549
      Log Koc:  3.406 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+005  hours   (8460 days)
    Half-Life from Model Lake : 2.215E+006  hours   (9.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0202          0.699        1000       
   Water     56.8            4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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