ChemSpider 2D Image | 2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C21H30N2O2

2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

  • Molecular FormulaC21H30N2O2
  • Average mass342.475 Da
  • Monoisotopic mass342.230713 Da
  • ChemSpider ID580518

More details:

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

1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 5-methyl-2-[4-(1-methylethoxy)phenyl]-7-propyl- [ACD/Index Name]
2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
2-(4-Isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
2-(4-Isopropoxyphényl)-5-méthyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
1-methyl-6-[4-(methylethoxy)phenyl]-3-propyl-5,7-diazatricyclo[3.3.1.1<3,7>]decan-2-one
2-(4-isopropoxyphenyl)-5-methyl-7-propyl-1,3-diazaadamantan-6-one
5-methyl-2-[4-(propan-2-yloxy)phenyl]-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
Tricyclo[3.3.1.1(3,7)]decan-6-one, 2-(4-isopropoxyphenyl)-7-methyl-5-propyl-1,3-diaza-

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

A3276/0139349 [DBID]
MLS000040098 [DBID]
SMR000048483 [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: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.4±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 171.75
ACD/KOC (pH 5.5): 1111.87
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.29
ACD/KOC (pH 7.4): 2371.35
Polar Surface Area: 33 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 296.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.67E-006 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):  87.17
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0551
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5256  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1236
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4568
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.6682 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.412 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.982E+004
      Log Koc:  4.297 

 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 = 1.919 (BCF = 83.03)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.422E+007  hours   (3.926E+006 days)
    Half-Life from Model Lake : 1.028E+009  hours   (4.283E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       2.95e-005       0.714        1000       
   Water     5.08            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.418           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

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