ChemSpider 2D Image | (1S,2E,5R)-2-{1-[2-(Hydroxymethyl)-1-piperidinyl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one | C16H25NO2

(1S,2E,5R)-2-{1-[2-(Hydroxymethyl)-1-piperidinyl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID17464603

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,2E,5R)-2-{1-[2-(Hydroxymethyl)-1-piperidinyl]ethyliden}-6,6-dimethylbicyclo[3.1.0]hexan-3-on [German] [ACD/IUPAC Name]
(1S,2E,5R)-2-{1-[2-(Hydroxymethyl)-1-piperidinyl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one [ACD/IUPAC Name]
(1S,2E,5R)-2-{1-[2-(Hydroxyméthyl)-1-pipéridinyl]éthylidène}-6,6-diméthylbicyclo[3.1.0]hexan-3-one [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexan-3-one, 2-[1-[2-(hydroxymethyl)-1-piperidinyl]ethylidene]-6,6-dimethyl-, (1S,2E,5R)- [ACD/Index Name]
(1S,2E,5R)-2-[1-[2-(hydroxymethyl)piperidin-1-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
956926-17-3 [RN]
MolPort-002-519-848
STOCK1N-41951

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 396.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±6.0 kJ/mol
    Flash Point: 193.3±22.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 15.17
    ACD/KOC (pH 5.5): 191.61
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.77
    ACD/KOC (pH 7.4): 439.30
    Polar Surface Area: 41 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 236.4±3.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-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):  1721
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1988.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3985
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.0833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5266
 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):  0.000126 Pa (9.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9859 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.5
      Log Koc:  2.259 

 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 = 1.168 (BCF = 14.71)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.727E+008  hours   (1.97E+007 days)
    Half-Life from Model Lake : 5.157E+009  hours   (2.149E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       3.37e-005       1.06         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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