ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C22H32N2O3

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

  • Molecular FormulaC22H32N2O3
  • Average mass372.501 Da
  • Monoisotopic mass372.241302 Da
  • ChemSpider ID984008

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-(3,4-dimethoxyphenyl)-5,7-dipropyl- [ACD/Index Name]
2-(3,4-Dimethoxyphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
2-(3,4-dimethoxyphenyl)-5,7-dipropyl-1,3-diazaadamantan-6-one
487031-02-7 [RN]
AGN-PC-0K1E0D
AKOS000549066
CCG-112926
MolPort-000-835-612
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-567/40646719 [DBID]
BAS 03551178 [DBID]
EU-0013016 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 482.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.8±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 106.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 391.46
    ACD/KOC (pH 5.5): 2287.10
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 530.88
    ACD/KOC (pH 7.4): 3101.67
    Polar Surface Area: 42 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 49.2±5.0 dyne/cm
    Molar Volume: 317.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-009  (Modified Grain method)
    Subcooled liquid VP: 4.68E-007 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):  116.9
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0625
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5594  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.0940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9655
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  9.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.6781 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.664 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+004
      Log Koc:  4.267 

 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 = 1.640 (BCF = 43.67)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+009  hours   (6.945E+007 days)
    Half-Life from Model Lake : 1.818E+010  hours   (7.576E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       4.76e-006       0.689        1000       
   Water     6.6             4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.6e+003 hr

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