InChI=1/C15H28N2O/c1-11(16(5)6)13(18)17-9-12-7-8-15(4,10-17)14(12,2)3/h11-12H,7-10H2,1-6H3

Inherent Properties, Identifiers and References

ChemSpider ID:	14771
Empirical Formula:	C₁₅H₂₈N₂O
Molecular Weight:	252.3956
Nominal Mass:	252 Da
Average Mass:	252.3956 Da
Monoisotopic Mass:	252.220164 Da

Systematic Name:

2-(dimethylamino)-1-(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)propan-1-one

SMILES:

O=C(N2CC1CCC(C1(C)C)(C2)C)C(N(C)C)C Copy

InChI:

InChI=1/C15H28N2O/c1-11(16(5)6)13(18)17-9-12-7-8-15(4,10-17)14(12,2)3/h11-12H,7-10H2,1-6H3 Copy

InChIKey:

ALLGOMJALBGKDY-UHFFFAOYAJ

Std. InChI:

InChI=1S/C15H28N2O/c1-11(16(5)6)13(18)17-9-12-7-8-15(4,10-17)14(12,2)3/h11-12H,7-10H2,1-6H3 Copy

Std. InChIKey:

ALLGOMJALBGKDY-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.99	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.72	ACD/LogD (pH 7.4):	2.42
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	29.43
ACD/KOC (pH 5.5):	5.37	ACD/KOC (pH 7.4):	268.57
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	23.55 Å²
Index of Refraction:	1.495	Molar Refractivity:	74.61 cm³
Molar Volume:	255.5 cm³	Polarizability:	29.57 10^-24cm³
Surface Tension:	34.2 dyne/cm	Density:	0.987 g/cm³
Flash Point:	122.5 °C	Enthalpy of Vaporization:	57.9 kJ/mol
Boiling Point:	335.9 °C at 760 mmHg	Vapour Pressure:	0.000116 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000526 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):  136.8
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7492.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2644
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9081  (months      )
   Biowin4 (Primary Survey Model) :   3.0941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1814
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5590
 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):  0.0701 Pa (0.000526 mm Hg)
  Log Koa (Koawin est  ): 9.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6328 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3508
      Log Koc:  3.545 

 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 = 1.306 (BCF = 20.22)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.994E+005  hours   (2.914E+004 days)
    Half-Life from Model Lake :  7.63E+006  hours   (3.179E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00682         2.5          1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.146           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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