ChemSpider 2D Image | 3,3-dimethyl-decahydroquinoxalin-2-one | C10H18N2O

3,3-dimethyl-decahydroquinoxalin-2-one

  • Molecular FormulaC10H18N2O
  • Average mass182.263 Da
  • Monoisotopic mass182.141907 Da
  • ChemSpider ID14528095

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

2(1H)-Quinoxalinone, octahydro-3,3-dimethyl- [ACD/Index Name]
3,3-dimethyl-decahydroquinoxalin-2-one
3,3-Dimethyloctahydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3,3-Dimethyloctahydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
3,3-Diméthyloctahydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3,3-Dimethyloctahydroquinoxalin-2(1H)-one
3,3-dimethyl-octahydroquinoxalin-2-one
99976-77-9 [RN]
[99976-77-9] [RN]
2(1H)-QUINOXALINONE, OCTAHYDRO-3,3-DIMETHYL-, CIS-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09731949 [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: 341.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 145.3±26.1 °C
    Index of Refraction: 1.463
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.87
    Polar Surface Area: 41 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 27.7±3.0 dyne/cm
    Molar Volume: 185.4±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) =  0.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  351.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.33E-006  (Modified Grain method)
        Subcooled liquid VP: 0.000121 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):  1.07e+004
           log Kow used: 0.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.6783e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.18E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.091E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.82  (KowWin est)
      Log Kaw used:  -8.317  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.137
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8408
       Biowin2 (Non-Linear Model)     :   0.9240
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5545  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5020
       Biowin6 (MITI Non-Linear Model):   0.2670
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4490
     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):  0.0161 Pa (0.000121 mm Hg)
      Log Koa (Koawin est  ): 9.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000186 
           Octanol/air (Koa) model:  0.000337 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00667 
           Mackay model           :  0.0147 
           Octanol/air (Koa) model:  0.0262 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 114.5423 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.121 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  478.7
          Log Koc:  2.680 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.699E+006  hours   (2.791E+005 days)
        Half-Life from Model Lake : 7.308E+007  hours   (3.045E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.00156         2.24         1000       
       Water     42.5            900          1000       
       Soil      57.5            1.8e+003     1000       
       Sediment  0.0868          8.1e+003     0          
         Persistence Time: 1.02e+003 hr
    
    
    
    
                        

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