ChemSpider 2D Image | CM0120000 | C9H15NO

CM0120000

  • Molecular FormulaC9H15NO
  • Average mass153.221 Da
  • Monoisotopic mass153.115356 Da
  • ChemSpider ID43180

More details:

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

1-(Aminomethyl)cyclohexaneacetic acid lactam
2-Azaspiro[4.5]decan-3-on [German] [ACD/IUPAC Name]
2-Azaspiro[4.5]decan-3-one [ACD/Index Name] [ACD/IUPAC Name]
2-Azaspiro[4.5]décan-3-one [French] [ACD/IUPAC Name]
3-Azaspiro[4.5]decan-2-one
4,4-Pentamethylene-2-pyrrolidinone
4,4-Pentamethylene-2-pyrrolidone
64744-50-9 [RN]
CM0120000
Gabapentin-lactam
More...

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

0IP6953295 [DBID]
553743_ALDRICH [DBID]
BRN 0119500 [DBID]
CCRIS 4693 [DBID]
UNII:0IP6953295 [DBID]
UNII-0IP6953295 [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: 330.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 192.3±4.2 °C
Index of Refraction: 1.509
Molar Refractivity: 43.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.92
ACD/KOC (pH 5.5): 153.08
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 153.08
Polar Surface Area: 29 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 145.3±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.000944 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):  1702
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5886
   Biowin6 (MITI Non-Linear Model):   0.7394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9061
 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):  0.126 Pa (0.000944 mm Hg)
  Log Koa (Koawin est  ): 7.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  1.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00086 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.00149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1312 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324
      Log Koc:  2.510 

 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 = 0.774 (BCF = 5.945)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+004  hours   (1157 days)
    Half-Life from Model Lake :  3.03E+005  hours   (1.263E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.198           15.9         1000       
   Water     26.7            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.0931          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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