ChemSpider 2D Image | 2-(4-Chlorophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C16H19ClN2O

2-(4-Chlorophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID611465

More details:






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

1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 2-(4-chlorophenyl)-5,7-dimethyl- [ACD/Index Name]
2-(4-Chlorophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
2-(4-Chlorophényl)-5,7-diméthyl-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
108790-59-6 [RN]
2-(4-chlorophenyl)-5,7-dimethyl-1,3-diazaadamantan-6-one
2-(4-Chloro-phenyl)-5,7-dimethyl-1,3-diaza-tricyclo[3.3.1.1*3,7*]decan-6-one
6-(4-chlorophenyl)-1,3-dimethyl-5,7-diazatricyclo[3.3.1.1<3,7>]decan-2-one
BEKASYPWNZBBMK-UHFFFAOYSA-N

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

A0782/0036622 [DBID]
AE-848/06133040 [DBID]
BAS 00334665 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 403.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.6±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 73.48
ACD/KOC (pH 5.5): 693.38
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.30
ACD/KOC (pH 7.4): 927.55
Polar Surface Area: 24 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 220.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  9193
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.327E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -8.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3449
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3936  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3578  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0394
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7641
 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):  0.00425 Pa (3.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.00319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.0068 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.217 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4317
      Log Koc:  3.635 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+007  hours   (9.004E+005 days)
    Half-Life from Model Lake : 2.358E+008  hours   (9.823E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00033         0.807        1000       
   Water     40.1            4.32e+003    1000       
   Soil      59.8            8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 1.94e+003 hr




                    

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