ChemSpider 2D Image | MFCD01130205 | C11H19NO

MFCD01130205

  • Molecular FormulaC11H19NO
  • Average mass181.275 Da
  • Monoisotopic mass181.146667 Da
  • ChemSpider ID126484

More details:

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

2-Cyclohexen-1-one, 5,5-dimethyl-3-(propylamino)- [ACD/Index Name]
5,5-Dimethyl-3-(n-propylamino)cyclohex-2-en-1-one
5,5-Dimethyl-3-(n-propylamino)cyclohex-2-enone
5,5-Dimethyl-3-(propylamino)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-(propylamino)-2-cyclohexen-1-one [ACD/IUPAC Name]
5,5-Diméthyl-3-(propylamino)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
MFCD01130205
5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one
56570-54-8 [RN]
AC1L3N1I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-360/11765907 [DBID]
MLS000699504 [DBID]
SMR000230342 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 272.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 100.2±24.7 °C
    Index of Refraction: 1.484
    Molar Refractivity: 54.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 3.76
    ACD/KOC (pH 5.5): 56.45
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.20
    ACD/KOC (pH 7.4): 273.60
    Polar Surface Area: 29 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 32.7±5.0 dyne/cm
    Molar Volume: 190.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00368  (Modified Grain method)
    Subcooled liquid VP: 0.00876 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):  8829
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5591.6 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 :   3.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.942E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -5.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6380
   Biowin2 (Non-Linear Model)     :   0.3471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5372
   Biowin6 (MITI Non-Linear Model):   0.4156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2130
 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):  1.17 Pa (0.00876 mm Hg)
  Log Koa (Koawin est  ): 7.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  2.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.28E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2711 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.3
      Log Koc:  2.335 

 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 = 0.920 (BCF = 8.318)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.246E+004  hours   (935.8 days)
    Half-Life from Model Lake : 2.451E+005  hours   (1.021E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0816          1.9          1000       
   Water     27.1            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 939 hr

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