ChemSpider 2D Image | Methanone, (1,3,5-triazaadamantan-7-yl)(4-methoxyphenyl)- | C15H19N3O2

Methanone, (1,3,5-triazaadamantan-7-yl)(4-methoxyphenyl)-

  • Molecular FormulaC15H19N3O2
  • Average mass273.330 Da
  • Monoisotopic mass273.147736 Da
  • ChemSpider ID466826

More details:

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

(4-Methoxyphenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanone [ACD/IUPAC Name]
(4-Méthoxyphényl)(1,3,5-triazatricyclo[3.3.1.13,7]déc-7-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1,3,5-triazaadamantan-7-yl)(4-methoxyphenyl)-
Methanone, (4-methoxyphenyl)-1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl- [ACD/Index Name]
(4-METHOXYPHENYL)(1,3,5-TRIAZATRICYCLO[3.3.1.1(3,7)]DEC-7-YL)METHANONE
(4-Methoxy-phenyl)-(1,3,5-triaza-tricyclo[3.3.1.1*3,7*]dec-7-yl)-methanone
1,3,5-triazaadamantan-7-yl(4-methoxyphenyl)methanone
149034-80-0 [RN]
AC1LBHNX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/06135020 [DBID]
BAS 00399604 [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: 420.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.4±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.47
ACD/KOC (pH 5.5): 301.40
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.35
ACD/KOC (pH 7.4): 341.85
Polar Surface Area: 36 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 204.1±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  1e+006
       log Kow used: -1.08 (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 :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.186E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0436
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5380  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4908  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1180
 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):  0.00473 Pa (3.55E-005 mm Hg)
  Log Koa (Koawin est  ): 7.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000634 
       Octanol/air (Koa) model:  2.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.000208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.4060 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.139 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  579.7
      Log Koc:  2.763 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.042E+006  hours   (2.101E+005 days)
    Half-Life from Model Lake :   5.5E+007  hours   (2.292E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0017          0.671        1000       
   Water     54.2            4.32e+003    1000       
   Soil      45.7            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.46e+003 hr

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