ChemSpider 2D Image | 3-[(2,2-Diethoxyethyl)(methyl)amino]-5,5-dimethyl-2-cyclohexen-1-one | C15H27NO3

3-[(2,2-Diethoxyethyl)(methyl)amino]-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC15H27NO3
  • Average mass269.380 Da
  • Monoisotopic mass269.199097 Da
  • ChemSpider ID2033405

More details:

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

2-Cyclohexen-1-one, 3-[(2,2-diethoxyethyl)methylamino]-5,5-dimethyl- [ACD/Index Name]
3-[(2,2-Diethoxyethyl)(methyl)amino]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-[(2,2-Diethoxyethyl)(methyl)amino]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-[(2,2-Diéthoxyéthyl)(méthyl)amino]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-((2,2-diethoxyethyl)(methyl)amino)-5,5-dimethylcyclohex-2-en-1-one
3-((2,2-diethoxyethyl)(methyl)amino)-5,5-dimethylcyclohex-2-en-1-one (en)
3-[2,2-diethoxyethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-one
681476-95-9 [RN]
AC1MBKTD
AGN-PC-0KKIMX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04273414 [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: 352.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 166.7±27.9 °C
    Index of Refraction: 1.485
    Molar Refractivity: 76.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 33.41
    ACD/KOC (pH 5.5): 375.92
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.74
    ACD/KOC (pH 7.4): 593.49
    Polar Surface Area: 39 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 35.3±5.0 dyne/cm
    Molar Volume: 267.4±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00027 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):  6560
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6977.8 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 :   7.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -8.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0971  (months      )
   Biowin4 (Primary Survey Model) :   2.9759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1595
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2787
 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):  0.036 Pa (0.00027 mm Hg)
  Log Koa (Koawin est  ): 10.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  0.00438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.003 
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3001 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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): 0.00481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.62
      Log Koc:  1.194 

 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 = 0.613 (BCF = 4.103)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+007  hours   (5.687E+005 days)
    Half-Life from Model Lake : 1.489E+008  hours   (6.205E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000584        1.62         1000       
   Water     29.9            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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