ChemSpider 2D Image | 2-(4-Isopropylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C23H34N2O

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

  • Molecular FormulaC23H34N2O
  • Average mass354.529 Da
  • Monoisotopic mass354.267120 Da
  • ChemSpider ID1060023

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-(1-methylethyl)phenyl]-5,7-dipropyl- [ACD/Index Name]
2-(4-Isopropylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
2-(4-Isopropylphényl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
2-(4-isopropylphenyl)-5,7-dipropyl-1,3-diazaadamantan-6-one
2-[4-(propan-2-yl)phenyl]-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
6-[4-(methylethyl)phenyl]-1,3-dipropyl-5,7-diazatricyclo[3.3.1.1<3,7>]decan-2-one
672279-41-3 [RN]
Tricyclo[3.3.1.(13,7)]decan-6-one, 2-(4-isopropylphenyl)-5,7-dipropyl-1,3-diaza-

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

A3004/0126542 [DBID]
EU-0048139 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 177.9±21.1 °C
Index of Refraction: 1.578
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 6505.89
ACD/KOC (pH 5.5): 15988.86
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11124.72
ACD/KOC (pH 7.4): 27340.06
Polar Surface Area: 24 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 322.9±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  4.271
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -7.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1381
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3626  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4984
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.7296 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.007 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.767E+005
      Log Koc:  5.247 

 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 = 3.035 (BCF = 1083)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.924E+006  hours   (1.218E+005 days)
    Half-Life from Model Lake :  3.19E+007  hours   (1.329E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000865        0.767        1000       
   Water     3.36            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.6            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement