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Search term: CCIPOYODTKGSCT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-Benzyl-3,3-dimethyl-3,4-dihydro-1H-quinoxalin-2-one | C17H18N2O

1-Benzyl-3,3-dimethyl-3,4-dihydro-1H-quinoxalin-2-one

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID667772

More details:

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

1-Benzyl-3,3-dimethyl-3,4-dihydro-1H-quinoxalin-2-one
1-Benzyl-3,3-dimethyl-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
1-Benzyl-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
1-Benzyl-3,3-diméthyl-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
1-Benzyl-3,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
2(1H)-Quinoxalinone, 3,4-dihydro-3,3-dimethyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-3,3-dimethyl-4H-quinoxalin-2-one
342385-01-7 [RN]
AC1LG1QL
AGN-PC-0JW2OB
More...

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

AE-848/30539063 [DBID]
BAS 01403758 [DBID]
BIM-0007283.P001 [DBID]
CBMicro_007200 [DBID]
EU-0037960 [DBID]
ZINC00237986 [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: 488.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±28.4 °C
    Index of Refraction: 1.586
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.77
    ACD/KOC (pH 5.5): 1711.12
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.19
    ACD/KOC (pH 7.4): 1765.41
    Polar Surface Area: 32 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 236.6±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-006 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):  60
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.617E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.5217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2313  (months      )
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1510
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.0552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0504 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7573
      Log Koc:  3.879 

 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 = 1.558 (BCF = 36.14)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+007  hours   (4.304E+005 days)
    Half-Life from Model Lake : 1.127E+008  hours   (4.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.000762        8.01         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.236           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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